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

• ChemBase编号: 775634
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSCC1CC1)COc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)COc1ccccc1)CSCC1CC1
• InChI: InChI=1S/C19H23N3O2S/c23-19(13-25-12-14-6-7-14)22-9-8-17-16(10-22)18(21-20-17)11-24-15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,20,21)
• InChIKey: QFWYIADIFFJZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-{[(cyclopropylmethyl)thio]acetyl}-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: 2.19
• LOG S: -3.68
• 极化表面积: 58.22 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.231699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1155403
• LogD (pH = 7.4): 2.1155503
• Log P: 2.1155567
• 摩尔折射率: 100.8818 cm^3
• 极化性: 38.630344 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7