3-[3-(4-fluorophenyl)pyrrolidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

• ChemBase编号: 624064
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: c1(N2CC(c3ccc(cc3)F)CC2)nc(c2cc(c(c(c2)OC)OC)OC)cnn1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O3/c1-28-19-10-16(11-20(29-2)21(19)30-3)18-12-24-26-22(25-18)27-9-8-15(13-27)14-4-6-17(23)7-5-14/h4-7,10-12,15H,8-9,13H2,1-3H3
• InChIKey: QCOOQLQEYRODFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenyl)pyrrolidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• IUPAC传统名: 3-[3-(4-fluorophenyl)pyrrolidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• 别名: 3-[3-(4-fluorophenyl)-1-pyrrolidinyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4640467
• LogD (pH = 7.4): 3.4641323
• Log P: 3.4641335
• 摩尔折射率: 113.438 cm^3
• 极化性: 43.118828 Å^3
• 极化表面积: 69.6 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: 0
• Log P: 3.75
• LOG S: -5.2
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 3