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

• ChemBase编号: 830441
• 分子式: C17H26N8O2
• 平均质量: 374.44074
• 单一同位素质量: 374.21787211
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCNCC1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H26N8O2/c1-23(12-15-19-16(27-21-15)13-3-2-4-13)17(26)14-11-25(22-20-14)10-9-24-7-5-18-6-8-24/h11,13,18H,2-10,12H2,1H3
• InChIKey: URCJJNQXZSBOIM-UHFFFAOYSA-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-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0099204
• LogD (pH = 7.4): -1.5993816
• Log P: 0.22888042
• 摩尔折射率: 111.773 cm^3
• 极化性: 37.433872 Å^3
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.84
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 7