2-[3,5-dimethyl-4-(pyridin-3-yl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 775631
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nc(c(c1C)c1cnccc1)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)c1cccnc1)C)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C21H21N7O/c1-14-11-19(28(25-14)18-8-4-5-10-23-18)24-20(29)13-27-16(3)21(15(2)26-27)17-7-6-9-22-12-17/h4-12H,13H2,1-3H3,(H,24,29)
• InChIKey: QKQKWGVJRYXDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(pyridin-3-yl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[3,5-dimethyl-4-(pyridin-3-yl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-4-pyridin-3-yl-1H-pyrazol-1-yl)-N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.629612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7176328
• LogD (pH = 7.4): 1.7566133
• Log P: 1.7571403
• 摩尔折射率: 122.4069 cm^3
• 极化性: 42.458866 Å^3
• 极化表面积: 90.52 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: 1.7
• LOG S: -3.48
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5