1-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrazole-4-sulfonamide

• ChemBase编号: 750818
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: S(=O)(=O)(c1cn(nc1)C)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(S(=O)(=O)c1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C18H26N4O2S/c1-20-11-9-17(10-12-20)22(13-8-16-6-4-3-5-7-16)25(23,24)18-14-19-21(2)15-18/h3-7,14-15,17H,8-13H2,1-2H3
• InChIKey: RUTUKUGGDMODDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyrazole-4-sulfonamide
• 别名: 1-methyl-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66074365
• LogD (pH = 7.4): 1.0366057
• Log P: 1.4944292
• 摩尔折射率: 111.7314 cm^3
• 极化性: 39.3068 Å^3
• 极化表面积: 58.44 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: 2.72
• LOG S: -3.16
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5