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

• ChemBase编号: 752593
• 分子式: C21H17N7O
• 平均质量: 383.40598
• 单一同位素质量: 383.1494582
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1cnn(c1)CC(=O)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C21H17N7O/c1-15-10-20(28(26-15)19-4-2-3-9-23-19)25-21(29)14-27-13-18(12-24-27)17-7-5-16(11-22)6-8-17/h2-10,12-13H,14H2,1H3,(H,25,29)
• InChIKey: AVWPCGPOMWOZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyanophenyl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(4-cyanophenyl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(4-cyanophenyl)-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: 12.629836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4997175
• LogD (pH = 7.4): 2.4999716
• Log P: 2.4999774
• 摩尔折射率: 120.5442 cm^3
• 极化性: 41.66046 Å^3
• 极化表面积: 101.42 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: 2.59
• LOG S: -4.48
• 极化表面积: 101.42 Å^2
• 可自由旋转的化学键: 5