N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 702760
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: o1c2c(c(c1CC)C)cccc2NC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C20H26N6O2/c1-3-18-15(2)16-5-4-6-17(19(16)28-18)23-20(27)25-10-7-24(8-11-25)9-12-26-14-21-13-22-26/h4-6,13-14H,3,7-12H2,1-2H3,(H,23,27)
• InChIKey: SQGSZSDWQFMBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1166794
• LogD (pH = 7.4): 2.0636077
• Log P: 2.1095722
• 摩尔折射率: 121.1637 cm^3
• 极化性: 41.537117 Å^3
• 极化表面积: 79.43 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: 1
• Log P: 1.93
• LOG S: -3.64
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 5