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

• ChemBase编号: 568210
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)Cn1ncc(c2nc(nc(c2)C)CCC)c1
• Canonical SMILES: CCCc1nc(C)cc(n1)c1cnn(c1)CC(=O)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C20H25N7O/c1-4-6-18-22-13(2)9-17(23-18)14-10-21-27(11-14)12-19(28)24-20-15-7-5-8-16(15)25-26(20)3/h9-11H,4-8,12H2,1-3H3,(H,24,28)
• InChIKey: QYEJXFLREBGSQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.51724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4209402
• LogD (pH = 7.4): 2.4225428
• Log P: 2.4225636
• 摩尔折射率: 129.8097 cm^3
• 极化性: 41.19751 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.84
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6