5-[(4,5-dimethylfuran-2-yl)methyl]-3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 638644
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(c(c1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C20H23N3O2/c1-13-9-17(25-14(13)2)11-23-8-7-19-18(12-23)20(22-21-19)15-5-4-6-16(10-15)24-3/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,21,22)
• InChIKey: MLDKVIQFRMOIBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.16

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.348879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0245649
• LogD (pH = 7.4): 2.760349
• Log P: 3.3231215
• 摩尔折射率: 100.0074 cm^3
• 极化性: 38.67826 Å^3
• 极化表面积: 54.29 Å^2