1-(5-tert-butyl-2-methoxyphenyl)-3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase编号: 720170
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc(C(C)(C)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCCn1nc(nc1C)C)C(C)(C)C
• InChI: InChI=1S/C19H29N5O2/c1-13-21-14(2)24(23-13)11-7-10-20-18(25)22-16-12-15(19(3,4)5)8-9-17(16)26-6/h8-9,12H,7,10-11H2,1-6H3,(H2,20,22,25)
• InChIKey: XHIBDROHBZFQSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-2-methoxyphenyl)-3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC传统名: 1-(5-tert-butyl-2-methoxyphenyl)-3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]urea
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-N'-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

理论计算性质

Provided by Chembridge

• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.08

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.985742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9482713
• LogD (pH = 7.4): 2.9492033
• Log P: 2.9492261
• 摩尔折射率: 115.7205 cm^3
• 极化性: 38.883568 Å^3
• 极化表面积: 81.07 Å^2