3-(2-ethylphenoxy)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}azetidine

• ChemBase编号: 317777
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C19H24N4O2/c1-3-13-6-4-5-7-17(13)25-14-10-23(11-14)19(24)18-15-12-22(2)9-8-16(15)20-21-18/h4-7,14H,3,8-12H2,1-2H3,(H,20,21)
• InChIKey: PEMWBWZYKZVARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylphenoxy)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}azetidine
• IUPAC传统名: 3-(2-ethylphenoxy)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}azetidine
• 别名: 3-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.883128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5489426
• LogD (pH = 7.4): 1.956597
• Log P: 2.1241393
• 摩尔折射率: 97.981 cm^3
• 极化性: 36.73692 Å^3
• 极化表面积: 61.46 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: 0.46
• LOG S: -2.08
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4