2-(3-methoxyphenyl)-1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}azetidine

• ChemBase编号: 387559
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1nn2c(c1)CN(CC2)C
• InChI: InChI=1S/C18H22N4O2/c1-20-8-9-22-14(12-20)11-16(19-22)18(23)21-7-6-17(21)13-4-3-5-15(10-13)24-2/h3-5,10-11,17H,6-9,12H2,1-2H3
• InChIKey: WSBNQJIGXDNZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}azetidine
• IUPAC传统名: 2-(3-methoxyphenyl)-1-{5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}azetidine
• 别名: 2-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8022099
• LogD (pH = 7.4): 1.2786275
• Log P: 1.2898253
• 摩尔折射率: 103.5548 cm^3
• 极化性: 34.968605 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.64
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3