N-methyl-5-[4-(1H-pyrazol-3-yl)benzoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 726545
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)c1ccc(c3n[nH]cc3)cc1)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H18N4O2S/c1-20-18(24)17-10-14-11-23(9-7-16(14)26-17)19(25)13-4-2-12(3-5-13)15-6-8-21-22-15/h2-6,8,10H,7,9,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: CDQPWXPPIODHQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.740766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4923482
• LogD (pH = 7.4): 2.4924946
• Log P: 2.4924967
• 摩尔折射率: 102.0631 cm^3
• 极化性: 38.64718 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.7
• LOG S: -2.47
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3