N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(4-sulfamoylphenyl)methyl]amino}acetamide

• ChemBase编号: 628356
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H23N5O3S/c1-4-21-12(3)16(11(2)20-21)19-15(22)10-18-9-13-5-7-14(8-6-13)25(17,23)24/h5-8,18H,4,9-10H2,1-3H3,(H,19,22)(H2,17,23,24)
• InChIKey: KFLBVHIMLRVGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(4-sulfamoylphenyl)methyl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[(4-sulfamoylphenyl)methyl]amino}acetamide
• 别名: 2-{[4-(aminosulfonyl)benzyl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.193433
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.095242
• LogD (pH = 7.4): -0.3842608
• Log P: 0.16551013
• 摩尔折射率: 109.219 cm^3
• 极化性: 37.418232 Å^3
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.08
• LOG S: -2.26
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 7