3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 551990
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CCN2CC=C(c3cn(nc3)C)CC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C21H26N4O/c1-23-16-19(15-22-23)17-8-12-24(13-9-17)14-10-21(26)25-11-4-6-18-5-2-3-7-20(18)25/h2-3,5,7-8,15-16H,4,6,9-14H2,1H3
• InChIKey: XRUAVLDLVJGHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• 别名: 1-{3-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanoyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 19.836475
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41849837
• LogD (pH = 7.4): 1.3544804
• Log P: 2.276101
• 摩尔折射率: 116.4609 cm^3
• 极化性: 39.84871 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4