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

• ChemBase编号: 448823
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(c1ncnn1CC)C1CC1
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C17H26N8O/c1-2-24-16(19-10-20-24)15(11-3-4-11)21-17(26)14-9-25(23-22-14)13-7-5-12(18)6-8-13/h9-13,15H,2-8,18H2,1H3,(H,21,26)/t12-,13+,15?
• InChIKey: FVUBNLUJBXMZBA-NNQSOWQGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.934295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3535137
• LogD (pH = 7.4): -2.0651987
• Log P: 0.5190122
• 摩尔折射率: 119.7157 cm^3
• 极化性: 36.685627 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: -0.78
• LOG S: -2.46
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6