3-{1-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]-N-(propan-2-yl)formamido}propanamide

• ChemBase ID: 526291
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(C(=O)N(CCC(=O)N)C(C)C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: NC(=O)CCN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C(C)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)24(8-7-17(19)25)18(26)15-9-13(21-22-15)10-23-11-20-14-5-3-4-6-16(14)23/h3-6,9,11-12H,7-8,10H2,1-2H3,(H2,19,25)(H,21,22)
• InChIKey: QRLNJPQPDTWDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]-N-(propan-2-yl)formamido}propanamide
• IUPAC Traditional name: 3-{1-[5-(1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]-N-isopropylformamido}propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-5-(1H-benzimidazol-1-ylmethyl)-N-isopropyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.485222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.51199955
• LogD (pH = 7.4): 0.7879437
• Log P: 0.7971175
• Molar Refractivity: 98.3161 cm^3
• Polarizability: 37.909424 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.91
• LOG S: -2.32
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 7