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

• ChemBase编号: 816531
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c2c(C(=O)N(C)C)cccn2)c1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc(c1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C18H21N7O2/c1-12-8-15(24(4)22-12)21-16(26)11-25-10-13(9-20-25)17-14(6-5-7-19-17)18(27)23(2)3/h5-10H,11H2,1-4H3,(H,21,26)
• InChIKey: FISUOKUUTNVFDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.067151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07408278
• LogD (pH = 7.4): 0.07529168
• Log P: 0.075308
• 摩尔折射率: 123.5506 cm^3
• 极化性: 38.53513 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: -0.34
• LOG S: -2.89
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5