2-(4-methylpentyl)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]morpholine

• ChemBase编号: 660311
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C17H29N3O2/c1-12(2)6-5-7-14-11-20(8-9-22-14)17(21)16-10-15(13(3)4)18-19-16/h10,12-14H,5-9,11H2,1-4H3,(H,18,19)
• InChIKey: BQCCOAXOLNCLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpentyl)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]morpholine
• IUPAC传统名: 4-(5-isopropyl-2H-pyrazole-3-carbonyl)-2-(4-methylpentyl)morpholine
• 别名: 4-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2-(4-methylpentyl)morpholine

理论计算性质

JChem

• Acid pKa: 9.718358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2115119
• LogD (pH = 7.4): 3.209606
• Log P: 3.2116377
• 摩尔折射率: 88.6565 cm^3
• 极化性: 33.803738 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.24
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6