1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 606332
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(C2CN(C(=O)C(N3CCOCC3)c3cnccc3)C2)nc(cc1C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H25N5O2/c1-14-10-15(2)24(21-14)17-12-23(13-17)19(25)18(16-4-3-5-20-11-16)22-6-8-26-9-7-22/h3-5,10-11,17-18H,6-9,12-13H2,1-2H3
• InChIKey: OSBCHGXQECOLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-[2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-2-oxo-1-(3-pyridinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11488838
• LogD (pH = 7.4): 0.25547546
• Log P: 0.25757337
• 摩尔折射率: 109.3986 cm^3
• 极化性: 37.905437 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -0.83
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4