1-[5-(3-fluoro-4-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine

• ChemBase编号: 862431
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c(cc1)C)F)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H21FN4O2/c1-13-4-5-14(10-16(13)20)18(25)23-8-9-24-15(12-23)11-17(21-24)19(26)22-6-2-3-7-22/h4-5,10-11H,2-3,6-9,12H2,1H3
• InChIKey: WPYMIEFKKNPBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-fluoro-4-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine
• IUPAC传统名: 1-[5-(3-fluoro-4-methylbenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine
• 别名: 5-(3-fluoro-4-methylbenzoyl)-2-(pyrrolidin-1-ylcarbonyl)-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: 0
• LogD (pH = 5.5): 1.9178102
• LogD (pH = 7.4): 1.9178112
• Log P: 1.9178112
• 摩尔折射率: 107.6527 cm^3
• 极化性: 35.33182 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.46
• LOG S: -3.04
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2