4-cyano-N,1-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 516366
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C)C
• InChI: InChI=1S/C19H19N5O/c1-13(16-10-17(22-21-16)15-7-5-4-6-8-15)24(3)19(25)18-9-14(11-20)12-23(18)2/h4-10,12-13H,1-3H3,(H,21,22)
• InChIKey: RCWHURMEZQWAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N,1-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N,1-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyrrole-2-carboxamide
• 别名: 4-cyano-N,1-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.472833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.596972
• LogD (pH = 7.4): 2.5969791
• Log P: 2.5970154
• 摩尔折射率: 97.4698 cm^3
• 极化性: 37.334267 Å^3
• 极化表面积: 77.71 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: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.59
• 极化表面积: 77.71 Å^2
• 可自由旋转的化学键: 4