N-cyclopropyl-1-[(1s,4s)-4-({[4-(2-methylphenyl)phenyl]methyl}amino)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 376622
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2ccc(c3c(C)cccc3)cc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NCc1ccc(cc1)c1ccccc1C)NC1CC1
• InChI: InChI=1S/C26H31N5O/c1-18-4-2-3-5-24(18)20-8-6-19(7-9-20)16-27-21-12-14-23(15-13-21)31-17-25(29-30-31)26(32)28-22-10-11-22/h2-9,17,21-23,27H,10-16H2,1H3,(H,28,32)/t21-,23+
• InChIKey: GKVSQURYAWXIGA-DKXQDJALSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(1s,4s)-4-({[4-(2-methylphenyl)phenyl]methyl}amino)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(1s,4s)-4-({[4-(2-methylphenyl)phenyl]methyl}amino)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(cis-4-{[(2'-methyl-4-biphenylyl)methyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3480756
• LogD (pH = 7.4): 2.0158765
• Log P: 4.4715724
• 摩尔折射率: 138.0385 cm^3
• 极化性: 49.828873 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -6.42
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7