3-methyl-4-{[2-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase编号: 621223
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(c2c(C)cccc2)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC1c1ccccc1C)C
• InChI: InChI=1S/C19H25N3/c1-4-11-22-14-17(16(3)20-22)13-21-12-7-10-19(21)18-9-6-5-8-15(18)2/h4-6,8-9,14,19H,1,7,10-13H2,2-3H3
• InChIKey: CDQKXLKWIHBBCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{[2-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 3-methyl-4-{[2-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1-(prop-2-en-1-yl)pyrazole
• 别名: 1-allyl-3-methyl-4-{[2-(2-methylphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.69601476
• LogD (pH = 7.4): 2.2784708
• Log P: 3.9085817
• 摩尔折射率: 104.1233 cm^3
• 极化性: 35.58219 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.7
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5