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

• ChemBase编号: 653148
• 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(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)n1ncc(c1)C1=CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O2S/c25-27(26)14-10-21(17-27)24-16-20(15-22-24)19-8-12-23(13-9-19)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8,15-16,21H,4,7,9-14,17H2
• InChIKey: ICTANZGXTJWSTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{4-[1-(3-phenylpropyl)-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-(3-phenylpropyl)-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): 0.0507923
• LogD (pH = 7.4): 1.6769804
• Log P: 2.0160666
• 摩尔折射率: 120.8927 cm^3
• 极化性: 42.825638 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.39
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6