3-{[1-(2-hydroxyethyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 786337
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(nc(n(n1)CCO)CC1C=CS(=O)(=O)C1)C1(CC1)c1ccccc1
• Canonical SMILES: OCCn1nc(nc1CC1C=CS(=O)(=O)C1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C18H21N3O3S/c22-10-9-21-16(12-14-6-11-25(23,24)13-14)19-17(20-21)18(7-8-18)15-4-2-1-3-5-15/h1-6,11,14,22H,7-10,12-13H2
• InChIKey: BIOUWRKJTZYWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-hydroxyethyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[2-(2-hydroxyethyl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 2-[5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.1548815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4378046
• LogD (pH = 7.4): 1.4378381
• Log P: 1.4378384
• 摩尔折射率: 118.0053 cm^3
• 极化性: 37.217136 Å^3
• 极化表面积: 85.08 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 6