4-[6-(3-methyl-1H-pyrazol-5-yl)pyridine-3-carbonyl]morpholine

• ChemBase编号: 452689
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1([nH]nc(c1)C)c1ncc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: Cc1n[nH]c(c1)c1ccc(cn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C14H16N4O2/c1-10-8-13(17-16-10)12-3-2-11(9-15-12)14(19)18-4-6-20-7-5-18/h2-3,8-9H,4-7H2,1H3,(H,16,17)
• InChIKey: OLAYIDNXLDRLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(3-methyl-1H-pyrazol-5-yl)pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[6-(5-methyl-2H-pyrazol-3-yl)pyridine-3-carbonyl]morpholine
• 别名: 4-{[6-(3-methyl-1H-pyrazol-5-yl)pyridin-3-yl]carbonyl}morpholine

理论计算性质

JChem

• Acid pKa: 12.310815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22297232
• LogD (pH = 7.4): 0.22368202
• Log P: 0.22369634
• 摩尔折射率: 74.768 cm^3
• 极化性: 29.112602 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.84
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2