1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 620786
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: C(=O)(Nc1cc(n2cnnc2)ccc1CC)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cc(ccc1CC)n1cnnc1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H23N5O2S/c1-3-15-5-6-16(24-12-20-21-13-24)10-18(15)22-19(26)23(8-9-25)11-17-7-4-14(2)27-17/h4-7,10,12-13,25H,3,8-9,11H2,1-2H3,(H,22,26)
• InChIKey: ZPHUMJFGFBXRKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6784432
• LogD (pH = 7.4): 2.6785767
• Log P: 2.6785789
• 摩尔折射率: 120.049 cm^3
• 极化性: 40.4744 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 2.48
• LOG S: -4.13
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7