N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 667006
• 分子式: C15H23N5OS2
• 平均质量: 353.50602
• 单一同位素质量: 353.13440238
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCCSc1sc(nn1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H23N5OS2/c1-10(2)13-16-7-8-20(13)11(3)14(21)17-6-5-9-22-15-19-18-12(4)23-15/h7-8,10-11H,5-6,9H2,1-4H3,(H,17,21)
• InChIKey: YVWJZROYMSSMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.688596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92629725
• LogD (pH = 7.4): 1.7443749
• Log P: 1.8770003
• 摩尔折射率: 95.8567 cm^3
• 极化性: 36.23524 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.2
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8