2-{4-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 621897
• 分子式: C16H23F2N5O3
• 平均质量: 371.3823264
• 单一同位素质量: 371.17689606
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C(CC(=O)N2CCN(CC2)C)COCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1COCCN1C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H23F2N5O3/c1-20-4-6-21(7-5-20)14(24)10-12-11-26-9-8-22(12)15(25)13-2-3-23(19-13)16(17)18/h2-3,12,16H,4-11H2,1H3
• InChIKey: WIYYBYSSDNXCRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[1-(difluoromethyl)pyrazole-3-carbonyl]morpholin-3-yl}-1-(4-methylpiperazin-1-yl)ethanone
• 别名: 4-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5095065
• LogD (pH = 7.4): -0.10732159
• Log P: 0.05549863
• 摩尔折射率: 100.6645 cm^3
• 极化性: 33.721806 Å^3
• 极化表面积: 70.91 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: -2.26
• LOG S: -1.29
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3