1-[5-(2-methylbenzenesulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidine

• ChemBase编号: 595999
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(N1Cc2cc(nn2CCC1)C(=O)N1CCCC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)S(=O)(=O)c1ccccc1C)N1CCCC1
• InChI: InChI=1S/C19H24N4O3S/c1-15-7-2-3-8-18(15)27(25,26)22-11-6-12-23-16(14-22)13-17(20-23)19(24)21-9-4-5-10-21/h2-3,7-8,13H,4-6,9-12,14H2,1H3
• InChIKey: UHQOAYADXJENNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methylbenzenesulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidine
• IUPAC传统名: 1-[5-(2-methylbenzenesulfonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidine
• 别名: 5-[(2-methylphenyl)sulfonyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5904585
• LogD (pH = 7.4): 1.5904595
• Log P: 1.5904595
• 摩尔折射率: 115.3812 cm^3
• 极化性: 39.9222 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.34
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2