1-[4-(2-methylpropoxy)phenyl]-3-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}urea

• ChemBase编号: 640144
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(n[nH]c1CCNC(=O)Nc1ccc(OCC(C)C)cc1)c1cnccc1
• Canonical SMILES: CC(COc1ccc(cc1)NC(=O)NCCc1[nH]nc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H24N6O2/c1-14(2)13-28-17-7-5-16(6-8-17)23-20(27)22-11-9-18-24-19(26-25-18)15-4-3-10-21-12-15/h3-8,10,12,14H,9,11,13H2,1-2H3,(H2,22,23,27)(H,24,25,26)
• InChIKey: JLNJLMBPPYZZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpropoxy)phenyl]-3-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}urea
• IUPAC传统名: 1-[4-(2-methylpropoxy)phenyl]-3-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}urea
• 别名: N-(4-isobutoxyphenyl)-N'-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.985316
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1569762
• LogD (pH = 7.4): 3.0679252
• Log P: 3.165166
• 摩尔折射率: 119.4565 cm^3
• 极化性: 41.12756 Å^3
• 极化表面积: 104.82 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: 3
• Log P: 2.89
• LOG S: -4.44
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 8