N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 465880
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H19N5O2/c1-9-8-10(2)20(15(22)17-9)7-6-16-14(21)13-11-4-3-5-12(11)18-19-13/h8H,3-7H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: HVAAPPGBPQFQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.042879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37326384
• LogD (pH = 7.4): 0.37326717
• Log P: 0.3732682
• 摩尔折射率: 84.5633 cm^3
• 极化性: 30.371656 Å^3
• 极化表面积: 90.45 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: 2
• Log P: -0.78
• LOG S: -2.04
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4