N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 403749
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C17H23N5O/c1-3-5-12-10-15(22-21-12)17(23)18-9-8-16-19-11(2)13-6-4-7-14(13)20-16/h10H,3-9H2,1-2H3,(H,18,23)(H,21,22)
• InChIKey: PXKKUVSULNDWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9750024
• LogD (pH = 7.4): 1.973799
• Log P: 1.9754888
• 摩尔折射率: 89.9533 cm^3
• 极化性: 33.324524 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.83
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6