(benzylsulfamoyl)(methyl)[3-(1-methyl-1H-pyrazol-4-yl)propyl]amine

• ChemBase编号: 680089
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: S(=O)(=O)(NCc1ccccc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C15H22N4O2S/c1-18-13-15(11-16-18)9-6-10-19(2)22(20,21)17-12-14-7-4-3-5-8-14/h3-5,7-8,11,13,17H,6,9-10,12H2,1-2H3
• InChIKey: LSNZOYSIOAOXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(methyl)[3-(1-methyl-1H-pyrazol-4-yl)propyl]amine
• IUPAC传统名: (benzylsulfamoyl)(methyl)[3-(1-methylpyrazol-4-yl)propyl]amine
• 别名: N'-benzyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]sulfamide

理论计算性质

JChem

• Acid pKa: 11.175067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2896347
• LogD (pH = 7.4): 1.2896943
• Log P: 1.2897605
• 摩尔折射率: 99.0163 cm^3
• 极化性: 34.461266 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: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.56
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6