5-(4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole

• ChemBase编号: 525333
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC(c3c(c(OC)ccc3)OC)CC2)cc1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C20H23N5O2/c1-26-18-5-3-4-17(19(18)27-2)16-10-11-25(13-16)12-14-6-8-15(9-7-14)20-21-23-24-22-20/h3-9,16H,10-13H2,1-2H3,(H,21,22,23,24)
• InChIKey: NZFPDHDWKYCVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole
• 别名: 5-(4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}phenyl)-2H-tetrazole

理论计算性质

JChem

• Acid pKa: 7.426897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18490241
• LogD (pH = 7.4): 1.604654
• Log P: 1.8134484
• 摩尔折射率: 116.9969 cm^3
• 极化性: 40.212196 Å^3
• 极化表面积: 76.16 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: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.18
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6