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

• ChemBase编号: 349533
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(ncn(n1)CCC)NC(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NCCc1cccc(c1OC)OC
• InChI: InChI=1S/C16H23N5O3/c1-4-10-21-11-18-15(20-21)19-16(22)17-9-8-12-6-5-7-13(23-2)14(12)24-3/h5-7,11H,4,8-10H2,1-3H3,(H2,17,19,20,22)
• InChIKey: WCSSJKUQIJEFIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.683901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.098335
• LogD (pH = 7.4): 2.0983138
• Log P: 2.0983353
• 摩尔折射率: 104.0845 cm^3
• 极化性: 34.235256 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.79
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 8