4-methoxy-2-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3,5-dimethylpyridine

• ChemBase编号: 619638
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(c(c(cn1)C)OC)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C22H26N4O2/c1-14-11-23-20(15(2)22(14)28-4)13-26-9-8-19-18(12-26)21(25-24-19)16-6-5-7-17(10-16)27-3/h5-7,10-11H,8-9,12-13H2,1-4H3,(H,24,25)
• InChIKey: HHEJXOLNPMHWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3,5-dimethylpyridine
• IUPAC传统名: 4-methoxy-2-{[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3,5-dimethylpyridine
• 别名: 5-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.348884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4715879
• LogD (pH = 7.4): 3.089472
• Log P: 3.2828631
• 摩尔折射率: 111.2921 cm^3
• 极化性: 43.437576 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.49
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5