5-(2,5-dimethylfuran-3-carbonyl)-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 583286
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)COc2ccccc2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1)C
• InChI: InChI=1S/C20H21N3O3/c1-13-10-16(14(2)26-13)20(24)23-9-8-18-17(11-23)19(22-21-18)12-25-15-6-4-3-5-7-15/h3-7,10H,8-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: JVBFGUFRZBQQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-carbonyl)-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(2,5-dimethylfuran-3-carbonyl)-3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(2,5-dimethyl-3-furoyl)-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.231494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.218709
• LogD (pH = 7.4): 2.218719
• Log P: 2.2187254
• 摩尔折射率: 99.8937 cm^3
• 极化性: 36.876102 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.16
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4