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

• ChemBase编号: 554894
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)c1occc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C22H21N5O2/c1-28-17-6-4-16(5-7-17)21-18-14-27(9-8-19(18)25-26-21)13-15-11-23-22(24-12-15)20-3-2-10-29-20/h2-7,10-12H,8-9,13-14H2,1H3,(H,25,26)
• InChIKey: ONTNKWHGRGVFSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4453745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9571441
• LogD (pH = 7.4): 2.606864
• Log P: 2.9728742
• 摩尔折射率: 121.8919 cm^3
• 极化性: 43.64741 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.63
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5