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

• ChemBase ID: 633068
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N7O/c20-13-7-9-14(10-8-13)26-12-17(24-25-26)19(27)21-11-3-6-18-22-15-4-1-2-5-16(15)23-18/h1-2,4-5,12-14H,3,6-11,20H2,(H,21,27)(H,22,23)/t13-,14+
• InChIKey: RDURLSLWVRPWRF-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.50463
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.869807
• LogD (pH = 7.4): -1.3481195
• Log P: 1.1734782
• Molar Refractivity: 113.5672 cm^3
• Polarizability: 40.301716 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.5
• LOG S: -2.31
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 6