1-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 845837
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1sccc1)COc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)COc1ccccc1)CCc1cccs1
• InChI: InChI=1S/C20H21N3O2S/c24-20(9-8-16-7-4-12-26-16)23-11-10-18-17(13-23)19(22-21-18)14-25-15-5-2-1-3-6-15/h1-7,12H,8-11,13-14H2,(H,21,22)
• InChIKey: MHBAQPHAVDMRCH-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-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: 3-(phenoxymethyl)-5-[3-(2-thienyl)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): 3.016956
• LogD (pH = 7.4): 3.0169663
• Log P: 3.0169728
• 摩尔折射率: 102.7772 cm^3
• 极化性: 39.018024 Å^3
• 极化表面积: 58.22 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: 2.17
• LOG S: -3.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6