N-methyl-4-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 662415
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cn(nc2)C)CC(C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-14(2)10-21(13-16-9-19-20(4)11-16)12-15-5-7-17(8-6-15)24(22,23)18-3/h5-9,11,14,18H,10,12-13H2,1-4H3
• InChIKey: NANVAZLFIJGWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}benzenesulfonamide
• 别名: 4-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.181258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5683347
• LogD (pH = 7.4): 1.2032744
• Log P: 2.0396805
• 摩尔折射率: 108.9155 cm^3
• 极化性: 38.17321 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.54
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7