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

• ChemBase编号: 482418
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1[nH]c(c(c1CCC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1)C)C
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCc1n[nH]c(c1C)C)OC
• InChI: InChI=1S/C20H27N3O3/c1-13-14(2)21-22-18(13)6-8-20(24)23-10-9-15(12-23)17-11-16(25-3)5-7-19(17)26-4/h5,7,11,15H,6,8-10,12H2,1-4H3,(H,21,22)
• InChIKey: LNFREPNZFZKMJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1760478
• LogD (pH = 7.4): 2.1762836
• Log P: 2.1762867
• 摩尔折射率: 102.0707 cm^3
• 极化性: 38.66428 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.89
• LOG S: -4.27
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6