2-[(3-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]sulfamoyl}phenyl)formamido]-N,N-dimethylacetamide

• ChemBase编号: 557540
• 分子式: C17H23N5O4S
• 平均质量: 393.46062
• 单一同位素质量: 393.14707524
• SMILES: S(=O)(=O)(NCc1c(n(nc1)C)C)c1cc(C(=O)NCC(=O)N(C)C)ccc1
• Canonical SMILES: O=C(N(C)C)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C17H23N5O4S/c1-12-14(9-19-22(12)4)10-20-27(25,26)15-7-5-6-13(8-15)17(24)18-11-16(23)21(2)3/h5-9,20H,10-11H2,1-4H3,(H,18,24)
• InChIKey: HADKNYDUYFMSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]sulfamoyl}phenyl)formamido]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(3-{[(1,5-dimethylpyrazol-4-yl)methyl]sulfamoyl}phenyl)formamido]-N,N-dimethylacetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.868714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65269655
• LogD (pH = 7.4): -0.6537518
• Log P: -0.65244365
• 摩尔折射率: 113.4536 cm^3
• 极化性: 38.870686 Å^3
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.85
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 6