3-(4-{1-[(2-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 584977
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C2=CCN(Cc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1CN1CCC(=CC1)c1cnn(c1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H25N3O3S/c1-26-20-5-3-2-4-17(20)13-22-9-6-16(7-10-22)18-12-21-23(14-18)19-8-11-27(24,25)15-19/h2-6,12,14,19H,7-11,13,15H2,1H3
• InChIKey: SJEOESGFSZSCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1-[(2-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{1-[(2-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazol-4-yl]-1-(2-methoxybenzyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1384001
• LogD (pH = 7.4): 1.0799146
• Log P: 1.1251655
• 摩尔折射率: 117.9999 cm^3
• 极化性: 41.736965 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.44
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5