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

• ChemBase编号: 577479
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1ccc(OC2CCN(CC2)C)cc1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1ccc(cc1)OC1CCN(CC1)C)C
• InChI: InChI=1S/C19H28N6O2/c1-4-25-18(20-13-21-25)14(2)22-19(26)23-15-5-7-16(8-6-15)27-17-9-11-24(3)12-10-17/h5-8,13-14,17H,4,9-12H2,1-3H3,(H2,22,23,26)
• InChIKey: JEFKWVIOYMMIFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5038952
• LogD (pH = 7.4): 0.23185511
• Log P: 1.4347738
• 摩尔折射率: 117.6683 cm^3
• 极化性: 39.840534 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.04
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6