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

• ChemBase编号: 778973
• 分子式: C15H23N5OS2
• 平均质量: 353.50602
• 单一同位素质量: 353.13440238
• SMILES: c1(NC(=O)N(C(c2nc(cs2)C)C)C)sc(nn1)CCCCC
• Canonical SMILES: CCCCCc1nnc(s1)NC(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C15H23N5OS2/c1-5-6-7-8-12-18-19-14(23-12)17-15(21)20(4)11(3)13-16-10(2)9-22-13/h9,11H,5-8H2,1-4H3,(H,17,19,21)
• InChIKey: FGNXFVYIKPAOLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.287362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0977983
• LogD (pH = 7.4): 3.0973961
• Log P: 3.097932
• 摩尔折射率: 95.2996 cm^3
• 极化性: 35.286926 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7