N-(3-cyano-4-ethoxyphenyl)-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 780500
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]ccc2)CC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H21N5O3/c1-2-27-17-6-5-15(12-14(17)13-20)22-19(26)24-10-8-23(9-11-24)18(25)16-4-3-7-21-16/h3-7,12,21H,2,8-11H2,1H3,(H,22,26)
• InChIKey: SMRHVANQPIGVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-ethoxyphenyl)-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-ethoxyphenyl)-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
• 别名: N-(3-cyano-4-ethoxyphenyl)-4-(1H-pyrrol-2-ylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.389575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3080692
• LogD (pH = 7.4): 1.3080689
• Log P: 1.3080692
• 摩尔折射率: 101.9526 cm^3
• 极化性: 37.510815 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.33
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4