3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea

• ChemBase编号: 384616
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c(NC(=O)N(CCc2c(ncs2)C)C)[nH]nc1Cc1ccccc1
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H20N6OS/c1-12-14(25-11-18-12)8-9-23(2)17(24)20-16-19-15(21-22-16)10-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3,(H2,19,20,21,22,24)
• InChIKey: MZLNPWPAXYFIFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.5782633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0991929
• LogD (pH = 7.4): 2.890151
• Log P: 3.1030767
• 摩尔折射率: 100.1342 cm^3
• 极化性: 36.472797 Å^3
• 极化表面积: 86.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.9
• 极化表面积: 86.8 Å^2