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

• ChemBase编号: 585749
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C17H25N7O2/c1-23(10-15-19-16(26-21-15)11-3-2-4-11)17(25)14-9-24(22-20-14)13-7-5-12(18)6-8-13/h9,11-13H,2-8,10,18H2,1H3/t12-,13+
• InChIKey: IHWQVNVJHPXHLB-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1501892
• LogD (pH = 7.4): -1.768819
• Log P: 1.0547311
• 摩尔折射率: 107.3397 cm^3
• 极化性: 35.904457 Å^3
• 极化表面积: 115.96 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: 1
• Log P: -1.14
• LOG S: -2.16
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 5