3-(4-fluorophenyl)-5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 785613
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: c12c(n[nH]c1CCN(C2)C/C=C/c1ccc(cc1)OC)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O/c1-27-19-10-4-16(5-11-19)3-2-13-26-14-12-21-20(15-26)22(25-24-21)17-6-8-18(23)9-7-17/h2-11H,12-15H2,1H3,(H,24,25)/b3-2+
• InChIKey: DCSIZZXGDVBKDD-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(4-fluorophenyl)-5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(4-fluorophenyl)-5-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.419036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0459428
• LogD (pH = 7.4): 3.771929
• Log P: 4.30251
• 摩尔折射率: 107.9606 cm^3
• 极化性: 41.455215 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.67
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5