3-[3-(cyclopropylmethyl)-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 632002
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: c1(n(nc(n1)CC1CC1)C1CS(=O)(=O)CC1)Cc1sc(nc1C)C
• Canonical SMILES: Cc1nc(c(s1)Cc1nc(nn1C1CCS(=O)(=O)C1)CC1CC1)C
• InChI: InChI=1S/C16H22N4O2S2/c1-10-14(23-11(2)17-10)8-16-18-15(7-12-3-4-12)19-20(16)13-5-6-24(21,22)9-13/h12-13H,3-9H2,1-2H3
• InChIKey: RKFALQNEHPODDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(cyclopropylmethyl)-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-(cyclopropylmethyl)-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 3-(cyclopropylmethyl)-5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1148043
• LogD (pH = 7.4): 1.1184584
• Log P: 1.1185051
• 摩尔折射率: 104.4725 cm^3
• 极化性: 36.35696 Å^3
• 极化表面积: 77.74 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: 0.55
• LOG S: -2.34
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5