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

• ChemBase编号: 822202
• 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(c1ncccc1C)C1CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H26N6O/c1-12-3-2-10-21-17(12)18(13-4-5-13)22-19(26)16-11-25(24-23-16)15-8-6-14(20)7-9-15/h2-3,10-11,13-15,18H,4-9,20H2,1H3,(H,22,26)/t14-,15+,18?
• InChIKey: NSUALPDFBILCAH-MVVMVCHASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1939431
• LogD (pH = 7.4): -0.8598991
• Log P: 1.7061882
• 摩尔折射率: 109.9247 cm^3
• 极化性: 37.97451 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