3-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 356668
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(cn(nc1)C)C(NC(=O)Nc1c(OC2CCN(CC2)C)cccc1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NC(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(15-12-20-24(3)13-15)21-19(25)22-17-6-4-5-7-18(17)26-16-8-10-23(2)11-9-16/h4-7,12-14,16H,8-11H2,1-3H3,(H2,21,22,25)
• InChIKey: WYWIWBLIWSCAGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.951858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3546126
• LogD (pH = 7.4): 0.39270073
• Log P: 1.5391297
• 摩尔折射率: 114.3435 cm^3
• 极化性: 38.871784 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5