2-[4-({[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 597078
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(nn(c1C)CC)C)C(NCc1ccc(OCC(=O)N2CCOCC2)cc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NCc1ccc(cc1)OCC(=O)N1CCOCC1)C)C
• InChI: InChI=1S/C22H32N4O3/c1-5-26-18(4)22(17(3)24-26)16(2)23-14-19-6-8-20(9-7-19)29-15-21(27)25-10-12-28-13-11-25/h6-9,16,23H,5,10-15H2,1-4H3
• InChIKey: IIEDIYLTFIIGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3482476
• LogD (pH = 7.4): 0.28549084
• Log P: 1.5304635
• 摩尔折射率: 124.9685 cm^3
• 极化性: 43.80131 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.22
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8