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

• ChemBase编号: 457152
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(c2cc(C(=O)N3CCOCC3)ccn2)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccnc(c1)c1c(C)n[nH]c1C)N1CCOCC1
• InChI: InChI=1S/C15H18N4O2/c1-10-14(11(2)18-17-10)13-9-12(3-4-16-13)15(20)19-5-7-21-8-6-19/h3-4,9H,5-8H2,1-2H3,(H,17,18)
• InChIKey: MGBNXOQDXBERPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-4-carbonyl]morpholine
• IUPAC传统名: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-4-carbonyl]morpholine
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)isonicotinoyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.357866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5017001
• LogD (pH = 7.4): 0.5032369
• Log P: 0.50325656
• 摩尔折射率: 80.0402 cm^3
• 极化性: 30.88067 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: -0.25
• LOG S: -2.38
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2