1-[(1s,4s)-4-aminocyclohexyl]-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 358733
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1ncnc1)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H24N8O/c1-13(14-2-6-17(7-3-14)27-12-21-11-22-27)23-19(28)18-10-26(25-24-18)16-8-4-15(20)5-9-16/h2-3,6-7,10-13,15-16H,4-5,8-9,20H2,1H3,(H,23,28)/t13?,15-,16+
• InChIKey: UHLRUKJYBVDCJM-VHRNVKJDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.865111
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.701559
• LogD (pH = 7.4): -1.4136204
• Log P: 1.1701678
• 摩尔折射率: 117.8299 cm^3
• 极化性: 40.346737 Å^3
• 极化表面积: 116.54 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: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.46
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5