N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 460024
• 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)NCCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N8O/c20-14-6-8-15(9-7-14)27-12-16(23-26-27)19(28)21-11-10-17-22-18(25-24-17)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11,20H2,(H,21,28)(H,22,24,25)/t14-,15+
• InChIKey: XYIDAXUIEBNCAR-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.761333
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6353625
• LogD (pH = 7.4): -1.0710918
• Log P: 0.11918702
• 摩尔折射率: 128.1743 cm^3
• 极化性: 40.356327 Å^3
• 极化表面积: 127.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.38
• 极化表面积: 127.4 Å^2
• 可自由旋转的化学键: 6