2-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 453522
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(N(C)C)cccc2)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C22H24N4O2/c1-25(2)20-10-5-4-9-17(20)22(27)26-12-11-19-18(14-26)21(24-23-19)15-7-6-8-16(13-15)28-3/h4-10,13H,11-12,14H2,1-3H3,(H,23,24)
• InChIKey: JGPHKTXJKGCXHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0141184
• LogD (pH = 7.4): 3.0145266
• Log P: 3.0145319
• 摩尔折射率: 112.1833 cm^3
• 极化性: 42.650124 Å^3
• 极化表面积: 61.46 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.33
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2