N-[1-(4-chlorophenyl)cyclobutyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 574845
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN5O/c20-14-4-2-13(3-5-14)19(10-1-11-19)22-18(26)17-12-25(24-23-17)16-8-6-15(21)7-9-16/h2-5,12,15-16H,1,6-11,21H2,(H,22,26)/t15-,16+
• InChIKey: IDOXNYYVVUCLIR-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclobutyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclobutyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[1-(4-chlorophenyl)cyclobutyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.935634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07939269
• LogD (pH = 7.4): 0.20828062
• Log P: 2.7992651
• 摩尔折射率: 112.3819 cm^3
• 极化性: 38.980644 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.46
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4