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

• ChemBase编号: 417308
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C1(N(C(=O)CCCn2nc(cc2C)C)CCNC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCOCC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H29N5O3/c1-14-12-15(2)23(20-14)6-3-4-17(24)22-7-5-19-13-16(22)18(25)21-8-10-26-11-9-21/h12,16,19H,3-11,13H2,1-2H3
• InChIKey: UCNRFGPZWXYUIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.80843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.62352
• LogD (pH = 7.4): -1.2145767
• Log P: -1.0479755
• 摩尔折射率: 109.1326 cm^3
• 极化性: 37.82395 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.41
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5