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

• ChemBase编号: 506114
• 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(c1)c1cc(n2ncc(c2)C)ncn1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc(c1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C18H19N9O/c1-12-6-22-27(8-12)16-5-15(19-11-20-16)14-7-21-26(9-14)10-18(28)23-17-4-13(2)24-25(17)3/h4-9,11H,10H2,1-3H3,(H,23,28)
• InChIKey: OKQNYNPMURCMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-{4-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrazol-1-yl}acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[6-(4-methyl-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): 1.2626995
• LogD (pH = 7.4): 1.2651429
• Log P: 1.2651751
• 摩尔折射率: 127.2164 cm^3
• 极化性: 39.298462 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: 1.1
• LOG S: -2.89
• 极化表面积: 108.34 Å^2
• 可自由旋转的化学键: 5