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

• ChemBase ID: 691731
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C18H23N7O/c1-11-21-15-7-2-12(8-16(15)22-11)9-20-18(26)17-10-25(24-23-17)14-5-3-13(19)4-6-14/h2,7-8,10,13-14H,3-6,9,19H2,1H3,(H,20,26)(H,21,22)/t13-,14+
• InChIKey: LRGRAFDVHVRHGH-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.651173
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8866901
• LogD (pH = 7.4): -1.8521886
• Log P: 0.73298204
• Molar Refractivity: 109.2265 cm^3
• Polarizability: 38.378117 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.1
• LOG S: -3.17
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 4