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

• ChemBase编号: 604072
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCc1c(nn(c1)CC=C)C)N
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H22N4O2S/c1-3-10-20-12-15(13(2)19-20)11-18-9-8-14-4-6-16(7-5-14)23(17,21)22/h3-7,12,18H,1,8-11H2,2H3,(H2,17,21,22)
• InChIKey: ULTWYTFQNNZUBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.435796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6733946
• LogD (pH = 7.4): -0.35868606
• Log P: 1.2496179
• 摩尔折射率: 103.4891 cm^3
• 极化性: 36.016834 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.38
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 8