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

• ChemBase编号: 730748
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]ccc2)CC1)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H21N5O2/c1-2-15-12-14(13-20)5-6-16(15)22-19(26)24-10-8-23(9-11-24)18(25)17-4-3-7-21-17/h3-7,12,21H,2,8-11H2,1H3,(H,22,26)
• InChIKey: BFHGTDNVWYWZGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.34

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.105871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0669227
• LogD (pH = 7.4): 2.0669217
• Log P: 2.0669227
• 摩尔折射率: 100.383 cm^3
• 极化性: 36.73214 Å^3
• 极化表面积: 92.23 Å^2