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

• ChemBase编号: 760320
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1ncc(c2n(ccn2)C)c1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)Cn1ncc(c1)c1nccn1C
• InChI: InChI=1S/C19H19N7O/c1-24-9-8-20-19(24)15-11-21-26(12-15)13-18(27)22-17-10-16(23-25(17)2)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,22,27)
• InChIKey: PQSRKIJLTKNYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-1H-imidazol-2-yl)-1H-pyrazol-1-yl]-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: N-(2-methyl-5-phenylpyrazol-3-yl)-2-[4-(1-methylimidazol-2-yl)pyrazol-1-yl]acetamide
• 别名: 2-[4-(1-methyl-1H-imidazol-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6044425
• LogD (pH = 7.4): 1.9845593
• Log P: 1.9935942
• 摩尔折射率: 135.1973 cm^3
• 极化性: 39.977924 Å^3
• 极化表面积: 82.56 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: 1
• Log P: 1.96
• LOG S: -3.51
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5