4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(4-methylpentyl)morpholine

• ChemBase编号: 771132
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C17H27N3O2/c1-12(2)5-3-6-13-11-20(9-10-22-13)17(21)16-14-7-4-8-15(14)18-19-16/h12-13H,3-11H2,1-2H3,(H,18,19)
• InChIKey: CKRGIEAOLDKROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(4-methylpentyl)morpholine
• IUPAC传统名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(4-methylpentyl)morpholine
• 别名: 3-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.926266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.07437
• LogD (pH = 7.4): 3.0743737
• Log P: 3.0743737
• 摩尔折射率: 87.5268 cm^3
• 极化性: 33.007397 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.03
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5