4-[1-(3-methyl-1H-pyrazole-5-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 549130
• 分子式: C13H14N4O
• 平均质量: 242.27646
• 单一同位素质量: 242.11676109
• SMILES: c1(C(=O)N2CC(C2)c2ccncc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C13H14N4O/c1-9-6-12(16-15-9)13(18)17-7-11(8-17)10-2-4-14-5-3-10/h2-6,11H,7-8H2,1H3,(H,15,16)
• InChIKey: LJUQNHUDSZCBRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.846598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20382942
• LogD (pH = 7.4): -0.092532694
• Log P: -0.08931658
• 摩尔折射率: 68.3371 cm^3
• 极化性: 25.239227 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: -1.17
• LOG S: 0.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2