5-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase编号: 432708
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1cc2c(nsn2)cc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1ccc2c(c1)nsn2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24N6OS/c1-2-26-18-7-10-24(12-14-5-6-16-17(11-14)23-28-22-16)13-15(18)19(21-26)20(27)25-8-3-4-9-25/h5-6,11H,2-4,7-10,12-13H2,1H3
• InChIKey: WSEFUZQKNKKMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC传统名: 5-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzothiadiazole
• 别名: 5-{[1-ethyl-3-(1-pyrrolidinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4588372
• LogD (pH = 7.4): 2.3489711
• Log P: 2.388241
• 摩尔折射率: 122.686 cm^3
• 极化性: 42.358536 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3