N,5,7-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 428092
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(C(=O)N(CC3CN(c4ccccc4)CC3)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-15-11-16(2)26-20(23-15)19(12-22-26)21(27)24(3)13-17-9-10-25(14-17)18-7-5-4-6-8-18/h4-8,11-12,17H,9-10,13-14H2,1-3H3
• InChIKey: BJNUDXZKUDNZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,5,7-trimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1058934
• LogD (pH = 7.4): 2.2551343
• Log P: 2.2574117
• 摩尔折射率: 118.4544 cm^3
• 极化性: 39.81097 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 0.5
• LOG S: -2.28
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4