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

• ChemBase编号: 576488
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NCCNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H24N4O3S/c1-4-11-21-13-15(14(2)20-21)12-18-9-10-19-25(22,23)17-7-5-16(24-3)6-8-17/h4-8,13,18-19H,1,9-12H2,2-3H3
• InChIKey: OKABKHRIRAKOEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.57

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 10.45113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1083492
• LogD (pH = 7.4): 0.6225594
• Log P: 1.2958311
• 摩尔折射率: 109.5704 cm^3
• 极化性: 38.62229 Å^3
• 极化表面积: 85.25 Å^2