N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 581044
• 分子式: C12H16N4OS2
• 平均质量: 296.41164
• 单一同位素质量: 296.07655315
• SMILES: n1nc(sc1CNC(=O)CCc1c(ncs1)C)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C12H16N4OS2/c1-3-11-15-16-12(19-11)6-13-10(17)5-4-9-8(2)14-7-18-9/h7H,3-6H2,1-2H3,(H,13,17)
• InChIKey: QUUDZWWILPHXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.774692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7908497
• LogD (pH = 7.4): 0.791179
• Log P: 0.79118484
• 摩尔折射率: 76.7619 cm^3
• 极化性: 28.64515 Å^3
• 极化表面积: 67.77 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: 1
• Log P: -0.03
• LOG S: -2.65
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6