4-methoxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5,6,7,8-tetrahydronaphthalene-1-sulfonamide

• ChemBase编号: 779799
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1c2c(c(cc1)OC)CCCC2)NCc1nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc(c2c1CCCC2)S(=O)(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H24N4O3S/c1-25-17-6-7-18(16-5-3-2-4-15(16)17)26(23,24)20-11-13-10-14-12-19-8-9-22(14)21-13/h6-7,10,19-20H,2-5,8-9,11-12H2,1H3
• InChIKey: OTASZNGCYHCSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
• 别名: 4-methoxy-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.635483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45566833
• LogD (pH = 7.4): 1.2120943
• Log P: 1.6381657
• 摩尔折射率: 111.2083 cm^3
• 极化性: 39.109333 Å^3
• 极化表面积: 85.25 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: 2.04
• LOG S: -2.68
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4