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

• ChemBase编号: 827593
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1ncccc1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(c1ccccn1)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c22-16-9-11-17(12-10-16)27-14-19(25-26-27)21(28)24-20(15-6-2-1-3-7-15)18-8-4-5-13-23-18/h1-8,13-14,16-17,20H,9-12,22H2,(H,24,28)/t16-,17+,20?
• InChIKey: BUIOIEHVWORKDM-XEWABKELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.684512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7231231
• LogD (pH = 7.4): -0.42872995
• Log P: 2.1309109
• 摩尔折射率: 117.5541 cm^3
• 极化性: 40.99355 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.75
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5