1-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenoxypropan-1-one

• ChemBase编号: 655712
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(n(nc1CO)CC)CCN(C2)C(=O)CCOc1ccccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)CCOc1ccccc1)CC
• InChI: InChI=1S/C18H23N3O3/c1-2-21-17-8-10-20(12-15(17)16(13-22)19-21)18(23)9-11-24-14-6-4-3-5-7-14/h3-7,22H,2,8-13H2,1H3
• InChIKey: QXMGDIFDOIKKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[1-ethyl-3-(hydroxymethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenoxypropan-1-one
• 别名: [1-ethyl-5-(3-phenoxypropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7254201
• LogD (pH = 7.4): 0.72543126
• Log P: 0.7254315
• 摩尔折射率: 102.7766 cm^3
• 极化性: 35.002213 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.46
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6