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

• ChemBase编号: 702421
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(ccc1)C)Cl)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1cccc(c1Cl)C)N1CCCC1
• InChI: InChI=1S/C19H21ClN4O2/c1-13-5-4-6-15(17(13)20)18(25)23-9-10-24-14(12-23)11-16(21-24)19(26)22-7-2-3-8-22/h4-6,11H,2-3,7-10,12H2,1H3
• InChIKey: UJCRQYDONQBFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-chloro-3-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine
• IUPAC传统名: 1-[5-(2-chloro-3-methylbenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine
• 别名: 5-(2-chloro-3-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): 2.379153
• LogD (pH = 7.4): 2.379154
• Log P: 2.379154
• 摩尔折射率: 112.2411 cm^3
• 极化性: 37.53423 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: 2.03
• LOG S: -3.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2