2-{4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase编号: 490188
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CN2CC=C(c3cn(nc3)CCO)CC2)C(Cc2c1cccc2)C
• Canonical SMILES: OCCn1ncc(c1)C1=CCN(CC1)CC(=O)N1C(C)Cc2c1cccc2
• InChI: InChI=1S/C21H26N4O2/c1-16-12-18-4-2-3-5-20(18)25(16)21(27)15-23-8-6-17(7-9-23)19-13-22-24(14-19)10-11-26/h2-6,13-14,16,26H,7-12,15H2,1H3
• InChIKey: YLOLCBDXCZCBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[1-(2-hydroxyethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
• 别名: 2-(4-{1-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.395412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.029964155
• LogD (pH = 7.4): 1.2166196
• Log P: 1.3209928
• 摩尔折射率: 117.8716 cm^3
• 极化性: 40.461357 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.76
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5