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

• ChemBase编号: 772339
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c1)c1ncc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)c1cnn(c1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C19H23N7O2/c1-4-7-20-19(28)14-5-6-16(21-9-14)15-10-22-26(11-15)12-18(27)23-17-8-13(2)24-25(17)3/h5-6,8-11H,4,7,12H2,1-3H3,(H,20,28)(H,23,27)
• InChIKey: INXGZSSUWZALBS-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-propylpyridine-3-carboxamide
• IUPAC传统名: 6-(1-{[(2,5-dimethylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)-N-propylpyridine-3-carboxamide
• 别名: 6-(1-{2-[(1,3-dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-N-propylnicotinamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.997692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7300265
• LogD (pH = 7.4): 0.73094946
• Log P: 0.7309623
• 摩尔折射率: 127.9265 cm^3
• 极化性: 40.36884 Å^3
• 极化表面积: 106.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.11
• 极化表面积: 106.73 Å^2