1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 503187
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(OCC1)CCN(C)C)C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H30N4O2/c1-13-16(14(2)20(5)18-13)6-7-17(22)21-10-11-23-15(12-21)8-9-19(3)4/h15H,6-12H2,1-5H3
• InChIKey: GHMHIMRICUQQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: N,N-dimethyl-2-{4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2-morpholinyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8896768
• LogD (pH = 7.4): -1.3601284
• Log P: 0.3746347
• 摩尔折射率: 103.856 cm^3
• 极化性: 35.38072 Å^3
• 极化表面积: 50.6 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: 0.07
• LOG S: -1.74
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5