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

• ChemBase编号: 766065
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1)C)C
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)CCc1c(C)nn(c1C)C)OC
• InChI: InChI=1S/C21H29N3O3/c1-14-18(15(2)23(3)22-14)7-9-21(25)24-11-10-16(13-24)19-12-17(26-4)6-8-20(19)27-5/h6,8,12,16H,7,9-11,13H2,1-5H3
• InChIKey: UNNXVHPGECSUCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0414753
• LogD (pH = 7.4): 2.0439637
• Log P: 2.0439956
• 摩尔折射率: 117.2608 cm^3
• 极化性: 40.420654 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.25
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6