4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidine

• ChemBase编号: 628257
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nonc2C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C18H27N7O2/c1-3-25-15(12-23-8-4-5-9-23)19-20-17(25)14-6-10-24(11-7-14)18(26)16-13(2)21-27-22-16/h14H,3-12H2,1-2H3
• InChIKey: KHXHTWANFVTGGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8569237
• LogD (pH = 7.4): -0.46566245
• Log P: -0.30800605
• 摩尔折射率: 103.9838 cm^3
• 极化性: 37.742073 Å^3
• 极化表面积: 93.18 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: 0
• Log P: 1.2
• LOG S: -2.95
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 5