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

• ChemBase编号: 525953
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C2=CCN(CCc3ncccc3)CC2)(CC1)C
• Canonical SMILES: O=S1(=O)CCC(C1)(C)n1ncc(c1)C1=CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C20H26N4O2S/c1-20(8-13-27(25,26)16-20)24-15-18(14-22-24)17-5-10-23(11-6-17)12-7-19-4-2-3-9-21-19/h2-5,9,14-15H,6-8,10-13,16H2,1H3
• InChIKey: QSZHLQKXCLCACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-(4-{1-[2-(pyridin-2-yl)ethyl]-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-[2-(pyridin-2-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 2-{2-[4-[1-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]ethyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.59537554
• LogD (pH = 7.4): 0.5796332
• Log P: 0.66422564
• 摩尔折射率: 118.1952 cm^3
• 极化性: 41.928288 Å^3
• 极化表面积: 68.09 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: 0.17
• LOG S: 0.15
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5