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

• ChemBase编号: 700986
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(ncn(n1)CCC)NC(=O)NCc1c(ccc(c1)OC)OC
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NCc1cc(OC)ccc1OC
• InChI: InChI=1S/C15H21N5O3/c1-4-7-20-10-17-14(19-20)18-15(21)16-9-11-8-12(22-2)5-6-13(11)23-3/h5-6,8,10H,4,7,9H2,1-3H3,(H2,16,18,19,21)
• InChIKey: SASNLFOQBWMYQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.675805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8096738
• LogD (pH = 7.4): 1.8096522
• Log P: 1.8096741
• 摩尔折射率: 99.3295 cm^3
• 极化性: 32.398735 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: 2.56
• LOG S: -3.71
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 7