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

• ChemBase编号: 496135
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C15H24N8O/c1-3-22-14(17-9-18-22)10(2)19-15(24)13-8-23(21-20-13)12-6-4-11(16)5-7-12/h8-12H,3-7,16H2,1-2H3,(H,19,24)/t10?,11-,12+
• InChIKey: GSYFPQWUAHACOX-YOGCLGLASA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-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-[1-(2-ethyl-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-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706383
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7772822
• LogD (pH = 7.4): -2.4888935
• Log P: 0.07411835
• 摩尔折射率: 112.5223 cm^3
• 极化性: 33.73814 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: -1.15
• LOG S: -1.95
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5