1-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 580176
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1cccc1)COc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)COc1ccccc1)CCn1cccc1
• InChI: InChI=1S/C20H22N4O2/c25-20(9-12-23-10-4-5-11-23)24-13-8-18-17(14-24)19(22-21-18)15-26-16-6-2-1-3-7-16/h1-7,10-11H,8-9,12-15H2,(H,21,22)
• InChIKey: DLCBAMSHNYPJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrrol-1-yl)propan-1-one
• 别名: 3-(phenoxymethyl)-5-[3-(1H-pyrrol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.231708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.040314
• LogD (pH = 7.4): 2.0403242
• Log P: 2.0403306
• 摩尔折射率: 100.2642 cm^3
• 极化性: 38.070175 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6