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

• ChemBase编号: 387790
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(ncc(c1)C(=O)NCCc1nc2c(c(n1)C)CCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H23N5O2/c1-14-16-6-5-7-17(16)25-20(24-14)10-11-22-21(27)15-12-23-26(13-15)18-8-3-4-9-19(18)28-2/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3,(H,22,27)
• InChIKey: IPMAKFLSOQCKHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.305494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3206599
• LogD (pH = 7.4): 2.3209982
• Log P: 2.321003
• 摩尔折射率: 107.3939 cm^3
• 极化性: 40.657146 Å^3
• 极化表面积: 81.93 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: 3.16
• LOG S: -4.65
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6