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

• ChemBase编号: 739165
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1ncnn1CCC)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C16H26N8O/c1-3-8-23-15(18-10-19-23)11(2)20-16(25)14-9-24(22-21-14)13-6-4-12(17)5-7-13/h9-13H,3-8,17H2,1-2H3,(H,20,25)/t11?,12-,13+
• InChIKey: QNSVOLWTHXRJNF-YHWZYXNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2547596
• LogD (pH = 7.4): -1.9663706
• Log P: 0.59662354
• 摩尔折射率: 117.0463 cm^3
• 极化性: 35.569572 Å^3
• 极化表面积: 116.54 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: 2
• Log P: -0.61
• LOG S: -2.52
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6