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

• ChemBase编号: 720372
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C18H17N5O2S/c1-19-17(24)16-8-12-10-23(7-4-15(12)26-16)18(25)14-9-13(21-22-14)11-2-5-20-6-3-11/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,19,24)(H,21,22)
• InChIKey: ROGNUCIBDJLIGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.304638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1858573
• LogD (pH = 7.4): 1.1894681
• Log P: 1.1948254
• 摩尔折射率: 99.7837 cm^3
• 极化性: 37.77749 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.53
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3