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

• ChemBase编号: 365540
• 分子式: C14H22N8O
• 平均质量: 318.37748
• 单一同位素质量: 318.19165736
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H22N8O/c1-8(13-17-9(2)18-20-13)16-14(23)12-7-22(21-19-12)11-5-3-10(15)4-6-11/h7-8,10-11H,3-6,15H2,1-2H3,(H,16,23)(H,17,18,20)/t8?,10-,11+
• InChIKey: LPGUTPOKWXQKOS-UQPYNNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.00971
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1486917
• LogD (pH = 7.4): -2.6530986
• Log P: -1.2904142
• 摩尔折射率: 97.1821 cm^3
• 极化性: 31.90962 Å^3
• 极化表面积: 127.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.54
• LOG S: -1.52
• 极化表面积: 127.4 Å^2
• 可自由旋转的化学键: 4