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

• ChemBase编号: 596608
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCSCC)COc1ccccc1
• Canonical SMILES: CCSCCC(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c1-2-24-11-9-18(22)21-10-8-16-15(12-21)17(20-19-16)13-23-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,19,20)
• InChIKey: RRNUKRAMQRASLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 58.22 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.231708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1363397
• LogD (pH = 7.4): 2.1363497
• Log P: 2.136356
• 摩尔折射率: 98.2894 cm^3
• 极化性: 37.513443 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7