2-{4-[4-(hydroxymethyl)phenyl]-1H-pyrazol-1-yl}-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 449552
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1cnn(c1)CC(=O)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C21H20N6O2/c1-15-10-20(27(25-15)19-4-2-3-9-22-19)24-21(29)13-26-12-18(11-23-26)17-7-5-16(14-28)6-8-17/h2-12,28H,13-14H2,1H3,(H,24,29)
• InChIKey: DUDZNNCHRDOXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(hydroxymethyl)phenyl]-1H-pyrazol-1-yl}-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-{4-[4-(hydroxymethyl)phenyl]pyrazol-1-yl}-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-{4-[4-(hydroxymethyl)phenyl]-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: 12.627833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8762712
• LogD (pH = 7.4): 1.8765258
• Log P: 1.8765315
• 摩尔折射率: 121.6385 cm^3
• 极化性: 42.283634 Å^3
• 极化表面积: 97.86 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: 2.02
• LOG S: -3.76
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6