N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 328747
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)nccc2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-22(19(25)17-12-18-20-9-5-10-24(18)21-17)13-15-8-11-23(14-15)16-6-3-2-4-7-16/h2-7,9-10,12,15H,8,11,13-14H2,1H3
• InChIKey: KVSSQAVMWPAMCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1608167
• LogD (pH = 7.4): 2.310053
• Log P: 2.3123305
• 摩尔折射率: 108.3412 cm^3
• 极化性: 36.285206 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: 0.34
• LOG S: -3.25
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4