4-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase编号: 388090
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(nn2c(c1)CN(Cc1c3nsnc3ccc1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1cccc2c1nsn2)N1CCCC1
• InChI: InChI=1S/C19H22N6OS/c26-19(24-8-1-2-9-24)17-11-15-13-23(7-4-10-25(15)20-17)12-14-5-3-6-16-18(14)22-27-21-16/h3,5-6,11H,1-2,4,7-10,12-13H2
• InChIKey: UCQSBFJAZPUZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC传统名: 4-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}-2,1,3-benzothiadiazole
• 别名: 5-(2,1,3-benzothiadiazol-4-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2160887
• LogD (pH = 7.4): 2.0728905
• Log P: 2.108681
• 摩尔折射率: 117.4138 cm^3
• 极化性: 40.60017 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.27
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3