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

• ChemBase编号: 387269
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(cc1)CO)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c2c1CN(CC2)Cc1ccc(o1)CO
• InChI: InChI=1S/C20H23N3O3/c1-25-15-4-2-14(3-5-15)10-20-18-12-23(9-8-19(18)21-22-20)11-16-6-7-17(13-24)26-16/h2-7,24H,8-13H2,1H3,(H,21,22)
• InChIKey: YQSHCAJHPNWKJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.66946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1425466
• LogD (pH = 7.4): 1.5365523
• Log P: 1.6954246
• 摩尔折射率: 101.0591 cm^3
• 极化性: 38.00278 Å^3
• 极化表面积: 74.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.5
• 极化表面积: 74.52 Å^2
• 可自由旋转的化学键: 6