3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 472958
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nc(cc1C)C)C1CN(CCC(=O)NCc2ccc(cc2)C)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O/c1-15-4-6-18(7-5-15)13-21-20(25)9-11-23-10-8-19(14-23)24-17(3)12-16(2)22-24/h4-7,12,19H,8-11,13-14H2,1-3H3,(H,21,25)
• InChIKey: VZQADQMIWPRKTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.579688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1125361
• LogD (pH = 7.4): 0.500252
• Log P: 2.0685077
• 摩尔折射率: 112.445 cm^3
• 极化性: 38.676117 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6