N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 586948
• 分子式: C18H19N9O
• 平均质量: 377.40316
• 单一同位素质量: 377.17125627
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c2cc(nc(n2)C)n2nccc2)c1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc(c1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C18H19N9O/c1-12-7-16(25(3)24-12)23-18(28)11-26-10-14(9-20-26)15-8-17(22-13(2)21-15)27-6-4-5-19-27/h4-10H,11H2,1-3H3,(H,23,28)
• InChIKey: GSBJVNQZIXIUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-{4-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]pyrazol-1-yl}acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.067151
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0778606
• LogD (pH = 7.4): 1.0947417
• Log P: 1.0949619
• 摩尔折射率: 126.7996 cm^3
• 极化性: 39.29823 Å^3
• 极化表面积: 108.34 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.08
• 极化表面积: 108.34 Å^2
• 可自由旋转的化学键: 5