5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 679672
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H23N5O3S/c1-21-9-2-10-22-14(12-21)11-16(20-22)17(23)19-8-7-13-3-5-15(6-4-13)26(18,24)25/h3-6,11H,2,7-10,12H2,1H3,(H,19,23)(H2,18,24,25)
• InChIKey: NOKXNBIHEDUQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.224022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2995824
• LogD (pH = 7.4): 0.077989794
• Log P: 0.23027034
• 摩尔折射率: 111.4066 cm^3
• 极化性: 38.49571 Å^3
• 极化表面积: 110.32 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.93
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5