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

• ChemBase编号: 380100
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H27N7O2/c19-13-6-8-14(9-7-13)25-11-15(22-24-25)18(26)20-10-16-21-17(23-27-16)12-4-2-1-3-5-12/h11-14H,1-10,19H2,(H,20,26)/t13-,14+
• InChIKey: DIPAWJYAZZYSNG-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5452219
• LogD (pH = 7.4): -1.1614695
• Log P: 1.3923651
• 摩尔折射率: 111.645 cm^3
• 极化性: 37.733517 Å^3
• 极化表面积: 124.75 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: 7
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.28
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5