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

• ChemBase编号: 313922
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1c(NC(=O)NCc2nc(cs2)CC)[nH]nc1CCc1ccccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)Nc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H20N6OS/c1-2-13-11-25-15(19-13)10-18-17(24)21-16-20-14(22-23-16)9-8-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H3,18,20,21,22,23,24)
• InChIKey: HCIZQXBRMOPCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.775446
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6826913
• LogD (pH = 7.4): 3.5375228
• Log P: 3.6850517
• 摩尔折射率: 99.1429 cm^3
• 极化性: 36.40167 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 3.38
• LOG S: -4.68
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7