({3-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}methyl)dimethylamine

• ChemBase编号: 515597
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(CN(C)C)ccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1cccc(c1)CN(C)C
• InChI: InChI=1S/C23H26N4O2/c1-26(2)14-16-7-6-8-17(13-16)23(28)27-12-11-20-19(15-27)22(25-24-20)18-9-4-5-10-21(18)29-3/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: GBZGZBZDGGKXSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.779593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14301758
• LogD (pH = 7.4): 1.9155351
• Log P: 2.8478847
• 摩尔折射率: 116.2974 cm^3
• 极化性: 44.887905 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.05
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5