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

• ChemBase编号: 413953
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1cc2c(s1)CCN(C2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H19N5O2S/c1-19-17(24)16-8-11-10-23(7-5-15(11)26-16)18(25)13-9-12(20-21-13)14-4-3-6-22(14)2/h3-4,6,8-9H,5,7,10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: IYFKSYJBGDHQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-{[3-(1-methyl-1H-pyrrol-2-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: 9.34271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6359876
• LogD (pH = 7.4): 1.6312529
• Log P: 1.6360592
• 摩尔折射率: 101.4736 cm^3
• 极化性: 38.137917 Å^3
• 极化表面积: 83.02 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: -0.25
• LOG S: -2.99
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3