3-(5-methyl-1H-pyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 697939
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: C1(N(C(=O)CCn2nccc2C)CCNC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCOCC1)CCn1nccc1C
• InChI: InChI=1S/C16H25N5O3/c1-13-2-4-18-21(13)6-3-15(22)20-7-5-17-12-14(20)16(23)19-8-10-24-11-9-19/h2,4,14,17H,3,5-12H2,1H3
• InChIKey: SKWUDTGIPGBXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methylpyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 4-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.808395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0408735
• LogD (pH = 7.4): -1.634574
• Log P: -1.468007
• 摩尔折射率: 99.7861 cm^3
• 极化性: 34.23647 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: -0.38
• LOG S: -2.63
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4