5-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(furan-2-yl)pyrimidine

• ChemBase编号: 503013
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)c1occc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H18FN5O/c22-16-4-1-3-15(9-16)20-17-13-27(7-6-18(17)25-26-20)12-14-10-23-21(24-11-14)19-5-2-8-28-19/h1-5,8-11H,6-7,12-13H2,(H,25,26)
• InChIKey: AMJFDMPARMUICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(furan-2-yl)pyrimidine
• IUPAC传统名: 5-{[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(furan-2-yl)pyrimidine
• 别名: 3-(3-fluorophenyl)-5-{[2-(2-furyl)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.334186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3081272
• LogD (pH = 7.4): 2.9545362
• Log P: 3.315929
• 摩尔折射率: 115.6451 cm^3
• 极化性: 40.77117 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.67
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4