N-methyl-1-[2-(piperidin-2-yl)ethyl]-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 366074
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCN1)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H29N7O2/c1-13(2)17-20-16(22-27-17)8-10-24(3)18(26)15-12-25(23-21-15)11-7-14-6-4-5-9-19-14/h12-14,19H,4-11H2,1-3H3
• InChIKey: LMBZYUBUMAZMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-(piperidin-2-yl)ethyl]-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-1-(2-piperidin-2-ylethyl)-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): -1.7855117
• LogD (pH = 7.4): -1.2893218
• Log P: 1.5715926
• 摩尔折射率: 114.3011 cm^3
• 极化性: 38.44939 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.85
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 8