N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 389968
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C18H23N7O2/c1-27-13-6-7-14-15(8-13)22-17(21-14)9-20-18(26)16-10-25(24-23-16)12-4-2-11(19)3-5-12/h6-8,10-12H,2-5,9,19H2,1H3,(H,20,26)(H,21,22)/t11-,12+
• InChIKey: QCBQHBQBNILJBY-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.269021
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5313618
• LogD (pH = 7.4): -2.0306566
• Log P: 0.41619655
• Molar Refractivity: 110.576 cm^3
• Polarizability: 39.145 Å^3
• Polar Surface Area: 123.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.47
• LOG S: -2.29
• Polar Surface Area: 123.74 Å^2
• Rotatable Bonds: 5