2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 660733
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C(C(=O)N2CCOCC2)CNCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCNCC1C(=O)N1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-4-15-13(2)20-23(14(15)3)12-17(24)22-6-5-19-11-16(22)18(25)21-7-9-26-10-8-21/h16,19H,4-12H2,1-3H3
• InChIKey: RXQBEJPHQMZYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
• 别名: 4-({1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.80629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1902072
• LogD (pH = 7.4): -0.7822215
• Log P: -0.6156595
• 摩尔折射率: 109.3204 cm^3
• 极化性: 37.747833 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.07
• LOG S: -2.76
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4