1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 668868
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)CCc2n(cnn2)C)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCc1nncn1C)OC
• InChI: InChI=1S/C18H24N4O3/c1-21-12-19-20-17(21)6-7-18(23)22-9-8-13(11-22)15-10-14(24-2)4-5-16(15)25-3/h4-5,10,12-13H,6-9,11H2,1-3H3
• InChIKey: BFKDJSGYDLCLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-4-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.295395
• LogD (pH = 7.4): 0.29556674
• Log P: 0.2955689
• 摩尔折射率: 96.1093 cm^3
• 极化性: 36.045765 Å^3
• 极化表面积: 69.48 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: 1.13
• LOG S: -2.68
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6