5-methyl-3-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-indazole

• ChemBase编号: 824555
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1n[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)5-4-6-15-12-22(9-10-24-15)19(23)18-16-11-14(3)7-8-17(16)20-21-18/h7-8,11,13,15H,4-6,9-10,12H2,1-3H3,(H,20,21)
• InChIKey: KHCQZGUQCPJKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-indazole
• IUPAC传统名: 5-methyl-3-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-indazole
• 别名: 5-methyl-3-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.384344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.834888
• LogD (pH = 7.4): 3.8344548
• Log P: 3.834894
• 摩尔折射率: 95.983 cm^3
• 极化性: 37.62935 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: 2.72
• LOG S: -3.92
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5