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

• ChemBase编号: 578835
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: [nH]1c(nnc1c1cc(ccc1)C)NC(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(Nc1nnc([nH]1)c1cccc(c1)C)NCCc1scnc1C
• InChI: InChI=1S/C16H18N6OS/c1-10-4-3-5-12(8-10)14-19-15(22-21-14)20-16(23)17-7-6-13-11(2)18-9-24-13/h3-5,8-9H,6-7H2,1-2H3,(H3,17,19,20,21,22,23)
• InChIKey: YPNLPCZEUJTRBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.803675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.177846
• LogD (pH = 7.4): 2.055802
• Log P: 2.1803434
• 摩尔折射率: 106.3435 cm^3
• 极化性: 35.307144 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.86
• LOG S: -4.13
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5