4-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 748149
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCc1c(nn(c1)CC=C)C)N
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O2S/c1-3-8-19-11-14(12(2)18-19)10-17-9-13-4-6-15(7-5-13)22(16,20)21/h3-7,11,17H,1,8-10H2,2H3,(H2,16,20,21)
• InChIKey: IBELOWIBWHTMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)methyl]benzenesulfonamide
• 别名: 4-({[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.222257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4723754
• LogD (pH = 7.4): 0.25181448
• Log P: 1.0600423
• 摩尔折射率: 98.7341 cm^3
• 极化性: 34.2507 Å^3
• 极化表面积: 90.01 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: 2
• Log P: -0.06
• LOG S: -0.48
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 7