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

• ChemBase编号: 864146
• 分子式: C16H21ClN4O2S
• 平均质量: 368.88154
• 单一同位素质量: 368.10737461
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCNS(=O)(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H21ClN4O2S/c1-3-10-21-12-14(13(2)20-21)11-18-8-9-19-24(22,23)16-6-4-15(17)5-7-16/h3-7,12,18-19H,1,8-11H2,2H3
• InChIKey: IHJWAQOXHXZVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-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-chloro-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-chlorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.638095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34606746
• LogD (pH = 7.4): 1.3829751
• Log P: 1.9390073
• 摩尔折射率: 107.912 cm^3
• 极化性: 37.98946 Å^3
• 极化表面积: 76.02 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: 2.75
• LOG S: -3.23
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8