4-(1-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 440642
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1CC(N2CCOCC2)C1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-2-4-20(5-3-1)27-15-19(22(24-27)18-6-8-23-9-7-18)14-25-16-21(17-25)26-10-12-28-13-11-26/h1-9,15,21H,10-14,16-17H2
• InChIKey: ABXCOJJGIXJMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methyl}azetidin-3-yl)morpholine
• 别名: 4-{1-[(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50881004
• LogD (pH = 7.4): 2.1498501
• Log P: 2.5042505
• 摩尔折射率: 110.3645 cm^3
• 极化性: 44.531967 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.46
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5