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

• ChemBase编号: 686768
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(C1)c1cccc(c1OC)OC)C
• InChI: InChI=1S/C20H27N3O2/c1-5-10-23-14-17(15(2)21-23)13-22-11-9-16(12-22)18-7-6-8-19(24-3)20(18)25-4/h5-8,14,16H,1,9-13H2,2-4H3
• InChIKey: NMUGQTNOZRBFFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19304477
• LogD (pH = 7.4): 1.5272113
• Log P: 2.7943544
• 摩尔折射率: 112.2923 cm^3
• 极化性: 38.73736 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.53
• LOG S: -2.85
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7