N,N-dimethyl-2-(1-{[(1-methyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 714182
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(c2c(C(=O)N(C)C)cccn2)cn(nc1)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc(c1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C17H19N7O2/c1-22(2)17(26)13-5-4-7-18-16(13)12-9-20-24(10-12)11-15(25)21-14-6-8-19-23(14)3/h4-10H,11H2,1-3H3,(H,21,25)
• InChIKey: QTINSTOHOPUTFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(1-{[(1-methyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-(1-{[(2-methylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-(1-{2-[(1-methyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.077239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05669778
• LogD (pH = 7.4): -0.056071043
• Log P: -0.05606217
• 摩尔折射率: 118.9591 cm^3
• 极化性: 36.776722 Å^3
• 极化表面积: 97.94 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: 1
• Log P: -0.61
• LOG S: -2.56
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5