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

• ChemBase编号: 549950
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C19H26N6O/c1-12-8-9-21-16(10-12)18(13-2-3-13)22-19(26)17-11-25(24-23-17)15-6-4-14(20)5-7-15/h8-11,13-15,18H,2-7,20H2,1H3,(H,22,26)/t14-,15+,18?
• InChIKey: DGKWJPQDWRAYSV-MVVMVCHASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.712323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2234268
• LogD (pH = 7.4): -0.86029047
• Log P: 1.7046791
• 摩尔折射率: 109.9247 cm^3
• 极化性: 37.972733 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: 0.43
• LOG S: -0.85
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5