2-[4-(6-aminopyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 757465
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1ncc(c1)c1nc(N)ccc1
• Canonical SMILES: Nc1cccc(n1)c1cnn(c1)CC(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H19N7O/c1-26-19(10-17(25-26)14-6-3-2-4-7-14)24-20(28)13-27-12-15(11-22-27)16-8-5-9-18(21)23-16/h2-12H,13H2,1H3,(H2,21,23)(H,24,28)
• InChIKey: DXOXJMVYYHDWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-aminopyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(6-aminopyridin-2-yl)pyrazol-1-yl]-N-(2-methyl-5-phenylpyrazol-3-yl)acetamide
• 别名: 2-[4-(6-aminopyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.994895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1823463
• LogD (pH = 7.4): 2.4400022
• Log P: 2.4445527
• 摩尔折射率: 129.8654 cm^3
• 极化性: 42.3426 Å^3
• 极化表面积: 103.65 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.9
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5