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

• ChemBase编号: 704018
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(ncc(c1)C1=CCN(CCn2c(=O)[nH]cc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)C1=CCN(CC1)CCn1cc[nH]c1=O
• InChI: InChI=1S/C20H23N5O/c1-16-4-2-3-5-19(16)25-15-18(14-22-25)17-6-9-23(10-7-17)12-13-24-11-8-21-20(24)26/h2-6,8,11,14-15H,7,9-10,12-13H2,1H3,(H,21,26)
• InChIKey: LILQSBGPOXPTGC-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)-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 1-(2-{4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}ethyl)-3H-imidazol-2-one
• 别名: 1-{2-[4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]ethyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 10.859366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55619764
• LogD (pH = 7.4): 2.2271545
• Log P: 2.633936
• 摩尔折射率: 104.1449 cm^3
• 极化性: 39.59584 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.98
• LOG S: -4.3
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 5