N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 594550
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC1(c2cc(cc(c2)C)C)CCCC1
• Canonical SMILES: Cc1cc(C)cc(c1)C1(CCCC1)CNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C21H24N4O/c1-15-10-16(2)12-17(11-15)21(6-3-4-7-21)14-23-20(26)18-13-19-22-8-5-9-25(19)24-18/h5,8-13H,3-4,6-7,14H2,1-2H3,(H,23,26)
• InChIKey: PTXXESIAKVLMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.911161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3215013
• LogD (pH = 7.4): 4.3215013
• Log P: 4.3215017
• 摩尔折射率: 113.0962 cm^3
• 极化性: 38.6698 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.69
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4