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

• ChemBase编号: 670382
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1nc(C)c2c(n1)CCC2)CC(C)C
• InChI: InChI=1S/C20H29N5O/c1-5-25-18(12-15(24-25)11-13(2)3)20(26)21-10-9-19-22-14(4)16-7-6-8-17(16)23-19/h12-13H,5-11H2,1-4H3,(H,21,26)
• InChIKey: ZEHTXDOZBRZQNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.419226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6683702
• LogD (pH = 7.4): 2.6687853
• Log P: 2.6687906
• 摩尔折射率: 114.4665 cm^3
• 极化性: 38.759624 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.04
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7