N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 502472
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C19H19N5O2/c25-17-7-3-9-23(17)13-15-6-2-1-5-14(15)11-21-19(26)16-12-22-24-10-4-8-20-18(16)24/h1-2,4-6,8,10,12H,3,7,9,11,13H2,(H,21,26)
• InChIKey: MHBKZOFKSLDKTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.749075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84705263
• LogD (pH = 7.4): 0.8470544
• Log P: 0.84705615
• 摩尔折射率: 108.0705 cm^3
• 极化性: 36.36249 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.94
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5