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

• ChemBase编号: 648289
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C2=CCN(Cc3ccc(cc3)C)CC2)(CC1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(=CC1)c1cnn(c1)C1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C21H27N3O2S/c1-17-3-5-18(6-4-17)14-23-10-7-19(8-11-23)20-13-22-24(15-20)21(2)9-12-27(25,26)16-21/h3-7,13,15H,8-12,14,16H2,1-2H3
• InChIKey: DQNUDCGMYYVYPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.605448
• LogD (pH = 7.4): 1.9422269
• Log P: 2.076835
• 摩尔折射率: 121.2161 cm^3
• 极化性: 42.82163 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.73
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4