2-{[1-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 722872
• 分子式: C12H23ClN4O2S
• 平均质量: 322.85462
• 单一同位素质量: 322.12302468
• SMILES: n1(nc(c(c1C)Cl)C)CC(NCCS(=O)(=O)N(C)C)C
• Canonical SMILES: CC(Cn1nc(c(c1C)Cl)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H23ClN4O2S/c1-9(14-6-7-20(18,19)16(4)5)8-17-11(3)12(13)10(2)15-17/h9,14H,6-8H2,1-5H3
• InChIKey: LPIYTPCSDWIWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-{[1-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}-N,N-dimethylethanesulfonamide
• 别名: 2-{[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.469193
• LogD (pH = 7.4): -0.77406764
• Log P: 0.28102055
• 摩尔折射率: 92.6657 cm^3
• 极化性: 32.278656 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.22
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6