3-(2-fluorophenyl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 728777
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c12c(n[nH]c2CCN(C(=O)C2=C(OCCO2)C)C1)c1c(F)cccc1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C18H18FN3O3/c1-11-17(25-9-8-24-11)18(23)22-7-6-15-13(10-22)16(21-20-15)12-4-2-3-5-14(12)19/h2-5H,6-10H2,1H3,(H,20,21)
• InChIKey: AKJKYTYCPBHBCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1263453
• LogD (pH = 7.4): 1.1263778
• Log P: 1.1263788
• 摩尔折射率: 92.7827 cm^3
• 极化性: 35.22818 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.54
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2