4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl}butan-1-one

• ChemBase编号: 396083
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1C(CC(=O)N2CCN(CC2)C)COCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1COCCN1C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H33N5O3/c1-16-13-17(2)25(21-16)6-4-5-19(26)24-11-12-28-15-18(24)14-20(27)23-9-7-22(3)8-10-23/h13,18H,4-12,14-15H2,1-3H3
• InChIKey: SSDYCLAGUVAHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl}butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-{3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]morpholin-4-yl}butan-1-one
• 别名: 4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-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): -2.1481707
• LogD (pH = 7.4): -0.742963
• Log P: -0.5801041
• 摩尔折射率: 119.0516 cm^3
• 极化性: 41.49292 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.63
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6