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

• ChemBase编号: 527459
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCc2nn3c(c2)CNCC3)c(cc1)C)N
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C16H21N5O3S/c1-11-2-4-14(25(17,23)24)9-15(11)19-16(22)5-3-12-8-13-10-18-6-7-21(13)20-12/h2,4,8-9,18H,3,5-7,10H2,1H3,(H,19,22)(H2,17,23,24)
• InChIKey: YXZUMJIAGIXYIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.325827
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8943522
• LogD (pH = 7.4): -0.2209782
• Log P: 0.21791786
• 摩尔折射率: 107.0791 cm^3
• 极化性: 36.778183 Å^3
• 极化表面积: 119.11 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: 3
• Log P: -1.31
• LOG S: -2.04
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 5