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

• ChemBase编号: 465830
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H23N5O2/c1-13-16-7-4-8-17(16)24-20(23-13)9-10-22-21(27)19-12-18(25-26-19)14-5-3-6-15(11-14)28-2/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,22,27)(H,25,26)
• InChIKey: VZWIFWXOQWZFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-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: 9.361031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5531213
• LogD (pH = 7.4): 2.5489395
• Log P: 2.5535352
• 摩尔折射率: 107.3613 cm^3
• 极化性: 41.332012 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 1.72
• LOG S: -3.42
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6