{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[2-(pyrrolidine-1-sulfonyl)ethyl]amine

• ChemBase编号: 820573
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S(=O)(=O)(N1CCCC1)CCNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H24N4O2S/c1-3-7-17-12-14(13(2)16-17)11-15-6-10-21(19,20)18-8-4-5-9-18/h3,12,15H,1,4-11H2,2H3
• InChIKey: DZQNCBVQAJVTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[2-(pyrrolidine-1-sulfonyl)ethyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-(pyrrolidine-1-sulfonyl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylsulfonyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1646726
• LogD (pH = 7.4): -0.44860455
• Log P: 0.12063905
• 摩尔折射率: 95.5197 cm^3
• 极化性: 33.189754 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.17
• LOG S: -1.47
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7