6-methyl-2-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 822234
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2c(C(=O)N)ccc(n2)C)c1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C20H19N7O2/c1-12-7-8-15(19(21)29)18(23-12)13-9-22-27(10-13)11-17(28)24-20-14-5-3-4-6-16(14)26(2)25-20/h3-10H,11H2,1-2H3,(H2,21,29)(H,24,25,28)
• InChIKey: FQIUEFWTWHLAME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-(1-{[(1-methylindazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)pyridine-3-carboxamide
• 别名: 6-methyl-2-(1-{2-[(1-methyl-1H-indazol-3-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 11.128664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.148853
• LogD (pH = 7.4): 1.1518835
• Log P: 1.1520003
• 摩尔折射率: 131.1451 cm^3
• 极化性: 42.34506 Å^3
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.98
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 5