5-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 527418
• 分子式: C14H15ClN4O2S
• 平均质量: 338.8125
• 单一同位素质量: 338.06042442
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)c(cn(n1)C)Cl
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C14H15ClN4O2S/c1-16-13(20)11-5-8-6-19(4-3-10(8)22-11)14(21)12-9(15)7-18(2)17-12/h5,7H,3-4,6H2,1-2H3,(H,16,20)
• InChIKey: LTTHLVLVOBMUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(4-chloro-1-methylpyrazole-3-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5729918
• LogD (pH = 7.4): 1.572992
• Log P: 1.5729921
• 摩尔折射率: 96.9477 cm^3
• 极化性: 31.545475 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.99
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2