[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 515859
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(c(c[nH]n1)CNCC(N1CCOCC1)c1ccncc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O1CCN(CC1)C(c1ccncc1)CNCc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C25H27N5O/c1-2-6-22-19(4-1)5-3-7-23(22)25-21(17-28-29-25)16-27-18-24(20-8-10-26-11-9-20)30-12-14-31-15-13-30/h1-11,17,24,27H,12-16,18H2,(H,28,29)
• InChIKey: XZEAKBGYMXVTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 2-(4-morpholinyl)-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-2-(4-pyridinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.396791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07945478
• LogD (pH = 7.4): 1.4124167
• Log P: 3.2250428
• 摩尔折射率: 123.4273 cm^3
• 极化性: 50.303963 Å^3
• 极化表面积: 66.07 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: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -1.49
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7