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

• ChemBase编号: 421676
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1([nH]c(nn1)CCC)NC(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: CCCc1nnc([nH]1)NC(=O)NCCc1cccc(c1)OC
• InChI: InChI=1S/C15H21N5O2/c1-3-5-13-17-14(20-19-13)18-15(21)16-9-8-11-6-4-7-12(10-11)22-2/h4,6-7,10H,3,5,8-9H2,1-2H3,(H3,16,17,18,19,20,21)
• InChIKey: BFEMBWXFEVSZEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.683526
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8294814
• LogD (pH = 7.4): 1.8104522
• Log P: 1.8300474
• 摩尔折射率: 86.6381 cm^3
• 极化性: 31.706678 Å^3
• 极化表面积: 91.93 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: 4
• 质子供体: 3
• Log P: 2.71
• LOG S: -3.73
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7