2-{1-[4-(1H-pyrazol-3-yl)benzoyl]azetidin-3-yl}pyridine

• ChemBase编号: 841748
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H16N4O/c23-18(22-11-15(12-22)16-3-1-2-9-19-16)14-6-4-13(5-7-14)17-8-10-20-21-17/h1-10,15H,11-12H2,(H,20,21)
• InChIKey: ZOZVSPGQUQSCAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1814532
• LogD (pH = 7.4): 2.2141411
• Log P: 2.2145755
• 摩尔折射率: 88.1022 cm^3
• 极化性: 34.41636 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3