(2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)acetamide

• ChemBase ID: 3589
• Molecular Formular: C25H33Cl2N7O2
• Molecular Mass: 534.48122
• Monoisotopic Mass: 533.20727869
• SMILES: NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N1CCC(CC1)c1cc([nH]n1)c1cccc(Cl)c1Cl
• Canonical SMILES: O=C(N1CCC(CC1)c1cc([nH]n1)c1cccc(c1Cl)Cl)CNC(=O)[C@@H](C1CCCCC1)NC(=N)N
• InChI: InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1
• InChIKey: SSSXBBASYYVGCI-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)acetamide
• IUPAC Traditional name: (2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)acetamide
• Synonyms: SP2456

Database IDs

• PubChem SID: 46508945; 160967027
• PubChem CID: 447945

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.664651
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.4453143
• LogD (pH = 7.4): 0.45565686
• Log P: 2.6838748
• Molar Refractivity: 151.3258 cm^3
• Polarizability: 55.30846 Å^3
• Polar Surface Area: 139.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.5
• LOG S: -4.86
• Solubility (Water): 7.38e-03 g/l

DETAILS

DrugBank - DB03957

Drug information: experimental