2-(3-methoxyphenyl)-1-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}azetidine

• ChemBase编号: 388039
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)c2c([nH]n1)CCOC2
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C17H19N3O3/c1-22-12-4-2-3-11(9-12)15-5-7-20(15)17(21)16-13-10-23-8-6-14(13)18-19-16/h2-4,9,15H,5-8,10H2,1H3,(H,18,19)
• InChIKey: FNXWSHPZAQQMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}azetidine
• IUPAC传统名: 2-(3-methoxyphenyl)-1-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}azetidine
• 别名: 3-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

理论计算性质

JChem

• 极化性: 32.313877 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.513076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0831982
• LogD (pH = 7.4): 1.0799884
• Log P: 1.0832412
• 摩尔折射率: 86.7522 cm^3

Provided by Chembridge

• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.48