3-chloro-N-methyl-N-(pyrazin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 537657
• 分子式: C11H10ClN3OS
• 平均质量: 267.7346
• 单一同位素质量: 267.02331064
• SMILES: c1(C(=O)N(Cc2nccnc2)C)c(ccs1)Cl
• Canonical SMILES: CN(C(=O)c1sccc1Cl)Cc1cnccn1
• InChI: InChI=1S/C11H10ClN3OS/c1-15(7-8-6-13-3-4-14-8)11(16)10-9(12)2-5-17-10/h2-6H,7H2,1H3
• InChIKey: CPBUYVZMVMMASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-methyl-N-(pyrazin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-methyl-N-(pyrazin-2-ylmethyl)thiophene-2-carboxamide
• 别名: 3-chloro-N-methyl-N-(pyrazin-2-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1587616
• LogD (pH = 7.4): 1.1587644
• Log P: 1.1587645
• 摩尔折射率: 66.4011 cm^3
• 极化性: 25.29588 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.18
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3