3-(4-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 364627
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C2=CCN(Cc3nc(no3)C)CC2)CC1
• Canonical SMILES: Cc1noc(n1)CN1CCC(=CC1)c1cnn(c1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H21N5O3S/c1-12-18-16(24-19-12)10-20-5-2-13(3-6-20)14-8-17-21(9-14)15-4-7-25(22,23)11-15/h2,8-9,15H,3-7,10-11H2,1H3
• InChIKey: FVYQPYVXZAOREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)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-[(3-methyl-1,2,4-oxadiazol-5-yl)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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.20541477
• LogD (pH = 7.4): -0.09671261
• Log P: -0.09513494
• 摩尔折射率: 106.1042 cm^3
• 极化性: 36.16798 Å^3
• 极化表面积: 94.12 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: 7
• 质子供体: 0
• Log P: -1.09
• LOG S: -1.22
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4