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

• ChemBase编号: 794139
• 分子式: C12H19N9O
• 平均质量: 305.33896
• 单一同位素质量: 305.17125627
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc([nH]n1)N
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C12H19N9O/c13-7-1-3-8(4-2-7)21-6-9(17-20-21)11(22)15-5-10-16-12(14)19-18-10/h6-8H,1-5,13H2,(H,15,22)(H3,14,16,18,19)/t7-,8+
• InChIKey: JUERQSIGRNHNDZ-OCAPTIKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.363685
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.974023
• LogD (pH = 7.4): -3.233049
• Log P: -2.3872962
• 摩尔折射率: 92.4212 cm^3
• 极化性: 29.488438 Å^3
• 极化表面积: 153.42 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: 4
• Log P: -2.41
• LOG S: -0.68
• 极化表面积: 153.42 Å^2
• 可自由旋转的化学键: 4