4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-fluoroquinazoline

• ChemBase编号: 738614
• 分子式: C18H18FN5
• 平均质量: 323.3674232
• 单一同位素质量: 323.15462382
• SMILES: c12c(n[nH]c2CCN(c2c3c(F)cccc3ncn2)C1)C1CCC1
• Canonical SMILES: Fc1cccc2c1c(ncn2)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C18H18FN5/c19-13-5-2-6-15-16(13)18(21-10-20-15)24-8-7-14-12(9-24)17(23-22-14)11-3-1-4-11/h2,5-6,10-11H,1,3-4,7-9H2,(H,22,23)
• InChIKey: GDUXZKOJXIRKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-fluoroquinazoline
• IUPAC传统名: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-fluoroquinazoline
• 别名: 4-(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-5-fluoroquinazoline

理论计算性质

JChem

• Acid pKa: 14.690214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3489103
• LogD (pH = 7.4): 3.3853617
• Log P: 3.3858461
• 摩尔折射率: 91.9482 cm^3
• 极化性: 34.50939 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.18
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2