4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 358702
• 分子式: C12H14N4O3S2
• 平均质量: 326.39456
• 单一同位素质量: 326.05073233
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C12H14N4O3S2/c1-13-12(17)11-4-8(6-20-11)21(18,19)16-3-2-9-10(5-16)15-7-14-9/h4,6-7H,2-3,5H2,1H3,(H,13,17)(H,14,15)
• InChIKey: RINYXLKYARDARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-N-methylthiophene-2-carboxamide
• 别名: N-methyl-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylsulfonyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.25071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0884272
• LogD (pH = 7.4): -0.58348054
• Log P: -0.5675104
• 摩尔折射率: 79.217 cm^3
• 极化性: 30.337477 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.75
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2