4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-phenyl-1H-1,2,3-triazole

• ChemBase编号: 574630
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1n(cc(n1)CN1CC(c2c(c(OC)ccc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-26-20-10-6-9-19(21(20)27-2)16-11-12-24(13-16)14-17-15-25(23-22-17)18-7-4-3-5-8-18/h3-10,15-16H,11-14H2,1-2H3
• InChIKey: KMOPQRLJPMSALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-phenyl-1H-1,2,3-triazole
• IUPAC传统名: 4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-phenyl-1,2,3-triazole
• 别名: 4-{[3-(2,3-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-1-phenyl-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.384965
• LogD (pH = 7.4): 2.9838445
• Log P: 3.290289
• 摩尔折射率: 105.8312 cm^3
• 极化性: 41.087517 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6