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

• ChemBase编号: 343801
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CN2CC=C(c3cn(nc3)C)CC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C21H26N4O/c1-16-5-6-20-18(12-16)4-3-9-25(20)21(26)15-24-10-7-17(8-11-24)19-13-22-23(2)14-19/h5-7,12-14H,3-4,8-11,15H2,1-2H3
• InChIKey: DTCZIFPRJGLKTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.540333
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2652181
• LogD (pH = 7.4): 2.461663
• Log P: 2.5525098
• 摩尔折射率: 116.8027 cm^3
• 极化性: 39.769966 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.57
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3