N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 764958
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n12c(cc(=O)[nH]2)ncc(c1C)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C19H25N5O3/c1-12-15(10-20-16-9-17(25)22-24(12)16)19(27)21-13-8-18(26)23(11-13)14-6-4-2-3-5-7-14/h9-10,13-14H,2-8,11H2,1H3,(H,21,27)(H,22,25)
• InChIKey: USFKFIZPTCWDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-methyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-methyl-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.380322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.102810666
• LogD (pH = 7.4): 0.065621644
• Log P: 0.10369438
• 摩尔折射率: 110.3051 cm^3
• 极化性: 37.873066 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.59
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 3