3-[1-(3,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 706013
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(n(nc1c1occc1)c1cc(cc(c1)C)C)C1CN(C(=O)N)CCC1
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(nc1C1CCCN(C1)C(=O)N)c1ccco1
• InChI: InChI=1S/C20H23N5O2/c1-13-9-14(2)11-16(10-13)25-19(15-5-3-7-24(12-15)20(21)26)22-18(23-25)17-6-4-8-27-17/h4,6,8-11,15H,3,5,7,12H2,1-2H3,(H2,21,26)
• InChIKey: LPFOGQKQHKBXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethylphenyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: 3-[1-(3,5-dimethylphenyl)-3-(2-furyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.298581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5559938
• LogD (pH = 7.4): 3.5559947
• Log P: 3.5559947
• 摩尔折射率: 114.4391 cm^3
• 极化性: 39.870037 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.03
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 3