(2E)-3-(2-chlorophenyl)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]prop-2-enamide

• ChemBase ID: 848290
• Molecular Formular: C22H26ClN5O2
• Molecular Mass: 427.92714
• Monoisotopic Mass: 427.17750278
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)/C=C/c2c(Cl)cccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C22H26ClN5O2/c23-19-6-2-1-5-16(19)7-12-21(29)24-17-8-10-18(11-9-17)28-15-20(25-26-28)22(30)27-13-3-4-14-27/h1-2,5-7,12,15,17-18H,3-4,8-11,13-14H2,(H,24,29)/b12-7+/t17-,18+
• InChIKey: YCYOXXQXMCIVEH-QZJNOZQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]prop-2-enamide
• Synonyms: (2E)-3-(2-chlorophenyl)-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.480865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1978629
• LogD (pH = 7.4): 3.1978636
• Log P: 3.1978638
• Molar Refractivity: 128.3652 cm^3
• Polarizability: 44.044376 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -6.25
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5