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

• ChemBase编号: 682985
• 分子式: C15H19N5O4S
• 平均质量: 365.40746
• 单一同位素质量: 365.11577511
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nn3c(c2)CNCC3)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1cc2n(n1)CCNC2)S(=O)(=O)N
• InChI: InChI=1S/C15H19N5O4S/c1-24-14-3-2-12(25(16,22)23)7-13(14)15(21)18-8-10-6-11-9-17-4-5-20(11)19-10/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,18,21)(H2,16,22,23)
• InChIKey: FTTXHISXIIZBDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2338915
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0582983
• LogD (pH = 7.4): -1.3905265
• Log P: -0.9634482
• 摩尔折射率: 102.8045 cm^3
• 极化性: 35.541595 Å^3
• 极化表面积: 128.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.2
• 极化表面积: 128.34 Å^2
• 可自由旋转的化学键: 5