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

• ChemBase编号: 748396
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: n1c(NC(=O)N(Cc2nc(sc2)C)C)snc1c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N5OS2/c1-10-16-12(9-22-10)8-20(2)15(21)18-14-17-13(19-23-14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,17,18,19,21)
• InChIKey: KBMGVKXIXABXQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.215029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4305913
• LogD (pH = 7.4): 3.4309356
• Log P: 3.4315894
• 摩尔折射率: 103.0367 cm^3
• 极化性: 34.559372 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.71
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4