3-(2-chlorophenyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine

• ChemBase编号: 519907
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C17H19ClN4O/c18-15-4-2-1-3-14(15)12-5-7-21(11-12)17(23)16-9-13-10-19-6-8-22(13)20-16/h1-4,9,12,19H,5-8,10-11H2
• InChIKey: GTRCOEYYBDISLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• IUPAC传统名: 3-(2-chlorophenyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• 别名: 2-{[3-(2-chlorophenyl)pyrrolidin-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19185229
• LogD (pH = 7.4): 1.6830899
• Log P: 1.9003925
• 摩尔折射率: 101.5301 cm^3
• 极化性: 34.329338 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2