1-(2-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 502592
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(ncc(c1)C1=CCN(CCN2C(=O)CCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCCN1CCN1CCC(=CC1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H26N4O/c1-17-5-2-3-6-20(17)25-16-19(15-22-25)18-8-11-23(12-9-18)13-14-24-10-4-7-21(24)26/h2-3,5-6,8,15-16H,4,7,9-14H2,1H3
• InChIKey: DOYKYXNYBDVLAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33957058
• LogD (pH = 7.4): 2.0124857
• Log P: 2.4222016
• 摩尔折射率: 106.0582 cm^3
• 极化性: 40.552307 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5