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

• ChemBase编号: 413663
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H25N7O/c1-2-25-18-6-4-3-5-15(18)16(23-25)11-21-19(27)17-12-26(24-22-17)14-9-7-13(20)8-10-14/h3-6,12-14H,2,7-11,20H2,1H3,(H,21,27)/t13-,14+
• InChIKey: KYRGPKYBOYHBOU-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.553328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.63229
• LogD (pH = 7.4): -1.3432047
• Log P: 1.1920704
• 摩尔折射率: 125.3328 cm^3
• 极化性: 40.215107 Å^3
• 极化表面积: 103.65 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: 0.99
• LOG S: -2.73
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5