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

• ChemBase编号: 827721
• 分子式: C16H24FN3O2S
• 平均质量: 341.4440632
• 单一同位素质量: 341.15732624
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C2=CCN(CC2)CCCF)(CC1)C
• Canonical SMILES: FCCCN1CCC(=CC1)c1cnn(c1)C1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C16H24FN3O2S/c1-16(5-10-23(21,22)13-16)20-12-15(11-18-20)14-3-8-19(9-4-14)7-2-6-17/h3,11-12H,2,4-10,13H2,1H3
• InChIKey: RKWZVPRDGNOTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}-3-methyl-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{4-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}-3-methyl-1λ^6-thiolane-1,1-dione
• 别名: 1-(3-fluoropropyl)-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): -1.3468407
• LogD (pH = 7.4): -0.027999
• Log P: 0.09988982
• 摩尔折射率: 101.0279 cm^3
• 极化性: 34.87752 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 0.05
• LOG S: -0.72
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4