N,N-dimethyl-3-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 546865
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(S(=O)(=O)c1cccc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-18(2)16(21)14-6-5-7-15(10-14)24(22,23)20(4)9-8-13-11-17-19(3)12-13/h5-7,10-12H,8-9H2,1-4H3
• InChIKey: OBYNYBAPABQWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N,N-dimethyl-3-{methyl[2-(1-methylpyrazol-4-yl)ethyl]sulfamoyl}benzamide
• 别名: N,N-dimethyl-3-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76551354
• LogD (pH = 7.4): 0.7656142
• Log P: 0.7656155
• 摩尔折射率: 105.1521 cm^3
• 极化性: 35.842384 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.22
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5