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

• ChemBase编号: 830398
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(C(=O)N2Cc3n(c(cc3CC2)C(=O)N)C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C18H19N5O2S/c1-10-3-4-16(26-10)12-8-13(21-20-12)18(25)23-6-5-11-7-14(17(19)24)22(2)15(11)9-23/h3-4,7-8H,5-6,9H2,1-2H3,(H2,19,24)(H,20,21)
• InChIKey: CIVUPZVNGVAIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 1-methyl-6-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 1-methyl-6-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.95862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.70992
• LogD (pH = 7.4): 1.6985288
• Log P: 1.7100723
• 摩尔折射率: 101.6162 cm^3
• 极化性: 38.06674 Å^3
• 极化表面积: 97.01 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: 0.65
• LOG S: -2.45
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 3