2-{1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 644021
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(C(=O)N2CC(C2)c2ncccc2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H18N4O2/c1-25-15-7-5-13(6-8-15)17-10-18(22-21-17)19(24)23-11-14(12-23)16-4-2-3-9-20-16/h2-10,14H,11-12H2,1H3,(H,21,22)
• InChIKey: IKNYQISAAOZQQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.429745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9438605
• LogD (pH = 7.4): 1.9725351
• Log P: 1.9769053
• 摩尔折射率: 94.4429 cm^3
• 极化性: 36.92921 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -1.73
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4