4-cyano-N,1-dimethyl-N-(thiophen-3-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 437726
• 分子式: C13H13N3OS
• 平均质量: 259.32682
• 单一同位素质量: 259.07793305
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N(Cc1cscc1)C)C
• InChI: InChI=1S/C13H13N3OS/c1-15-8-11(6-14)5-12(15)13(17)16(2)7-10-3-4-18-9-10/h3-5,8-9H,7H2,1-2H3
• InChIKey: XHRJDTLRBZBGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N,1-dimethyl-N-(thiophen-3-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N,1-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-2-carboxamide
• 别名: 4-cyano-N,1-dimethyl-N-(3-thienylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8558108
• LogD (pH = 7.4): 1.8558108
• Log P: 1.8558108
• 摩尔折射率: 71.9028 cm^3
• 极化性: 26.41404 Å^3
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.78
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 3