1-[(3,4-dimethoxyphenyl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 720788
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)Nc2nn(c(n2)C)C(C)C)ccc1OC
• InChI: InChI=1S/C16H23N5O3/c1-10(2)21-11(3)18-15(20-21)19-16(22)17-9-12-6-7-13(23-4)14(8-12)24-5/h6-8,10H,9H2,1-5H3,(H2,17,19,20,22)
• InChIKey: FTEPQJSKVWDPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxyphenyl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[(3,4-dimethoxyphenyl)methyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(3,4-dimethoxybenzyl)-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.682769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8267908
• LogD (pH = 7.4): 1.82677
• Log P: 1.8267914
• 摩尔折射率: 103.665 cm^3
• 极化性: 34.156544 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.56
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6