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

• ChemBase编号: 595222
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(nnn(c1)CCC)NC(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C15H21N5O3/c1-4-7-20-10-14(18-19-20)17-15(21)16-9-11-5-6-12(22-2)8-13(11)23-3/h5-6,8,10H,4,7,9H2,1-3H3,(H2,16,17,21)
• InChIKey: XJYOMIKZYYWRGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.91472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0309877
• LogD (pH = 7.4): 2.0308633
• Log P: 2.0309894
• 摩尔折射率: 98.8799 cm^3
• 极化性: 32.40419 Å^3
• 极化表面积: 90.3 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: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.43
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 7