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

• ChemBase编号: 629447
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(C(=O)N2Cc3n(c(cc3CC2)C(=O)N)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C19H18FN5O2/c1-24-15(18(21)26)8-11-5-6-25(10-16(11)24)19(27)14-9-22-23-17(14)12-3-2-4-13(20)7-12/h2-4,7-9H,5-6,10H2,1H3,(H2,21,26)(H,22,23)
• InChIKey: OYZLRDNZZLORAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.519999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5097371
• LogD (pH = 7.4): 1.5094371
• Log P: 1.5097642
• 摩尔折射率: 100.0089 cm^3
• 极化性: 37.299736 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: 0.71
• LOG S: -2.48
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 3