N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 856425
• 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(c2c1cc(cc2)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H25N7O/c1-12-3-8-18-15(9-12)16(23-25(18)2)10-21-19(27)17-11-26(24-22-17)14-6-4-13(20)5-7-14/h3,8-9,11,13-14H,4-7,10,20H2,1-2H3,(H,21,27)/t13-,14+
• InChIKey: JRFYFGIRSYEZPF-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.566304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.475681
• LogD (pH = 7.4): -1.1866673
• Log P: 1.3513113
• 摩尔折射率: 125.6254 cm^3
• 极化性: 40.136795 Å^3
• 极化表面积: 103.65 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: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.67
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 4