N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-ethyl-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 385003
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C15H19N5O/c1-3-14-16-7-10(8-17-14)15(21)20(2)9-13-11-5-4-6-12(11)18-19-13/h7-8H,3-6,9H2,1-2H3,(H,18,19)
• InChIKey: ZCYGLWQEWMPLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-ethyl-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-ethyl-N-methylpyrimidine-5-carboxamide
• 别名: 2-ethyl-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2394267
• LogD (pH = 7.4): 1.2402078
• Log P: 1.2402178
• 摩尔折射率: 81.4803 cm^3
• 极化性: 29.722946 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.64
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4