N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 837875
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c12c(c(ccc1nsn2)C)NC(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Nc1c(C)ccc2c1nsn2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6OS/c1-10-2-4-13-16(21-24-20-13)15(10)18-14(23)5-3-11-8-12-9-17-6-7-22(12)19-11/h2,4,8,17H,3,5-7,9H2,1H3,(H,18,23)
• InChIKey: WCVWJFCGIDVCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.972324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35681653
• LogD (pH = 7.4): 1.3169929
• Log P: 1.7555162
• 摩尔折射率: 105.4036 cm^3
• 极化性: 35.925934 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.2
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4