4-cyano-N-ethyl-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 713500
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cc(cn1C)C#N)Cc1ccncc1
• InChI: InChI=1S/C15H16N4O/c1-3-19(11-12-4-6-17-7-5-12)15(20)14-8-13(9-16)10-18(14)2/h4-8,10H,3,11H2,1-2H3
• InChIKey: MMYPBHXITLLOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-ethyl-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-ethyl-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• 别名: 4-cyano-N-ethyl-1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1049037
• LogD (pH = 7.4): 1.2128848
• Log P: 1.2145044
• 摩尔折射率: 77.3887 cm^3
• 极化性: 28.684992 Å^3
• 极化表面积: 61.92 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: 0
• Log P: -0.51
• LOG S: -1.0
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4