6-(1-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-N-ethylpyridine-3-carboxamide

• ChemBase编号: 421387
• 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(c1)c1ncc(C(=O)NCC)cc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)c1cnn(c1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C18H21N7O2/c1-4-19-18(27)13-5-6-15(20-8-13)14-9-21-25(10-14)11-17(26)22-16-7-12(2)23-24(16)3/h5-10H,4,11H2,1-3H3,(H,19,27)(H,22,26)
• InChIKey: QQFKXDIMKPSJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-(1-{[(2,5-dimethylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)-N-ethylpyridine-3-carboxamide
• 别名: 6-(1-{2-[(1,3-dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 12.998232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20750405
• LogD (pH = 7.4): 0.20842707
• Log P: 0.20843989
• 摩尔折射率: 123.4025 cm^3
• 极化性: 38.531124 Å^3
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.56
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6