3,5-dimethyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 323594
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C20H19N5O2/c1-12-5-6-16-15(10-12)13(2)18(27-16)20(26)22-9-7-17-23-19(25-24-17)14-4-3-8-21-11-14/h3-6,8,10-11H,7,9H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: UVNWHTDOSNAVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1-benzofuran-2-carboxamide
• 别名: 3,5-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9853463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9977262
• LogD (pH = 7.4): 2.908681
• Log P: 3.0059156
• 摩尔折射率: 113.5888 cm^3
• 极化性: 39.65596 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.76
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5