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

• ChemBase编号: 648704
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1Cc2c(n[nH]c2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C22H21N5O2/c1-14-21(27-10-4-3-8-19(27)23-14)22(28)26-11-9-18-17(13-26)20(25-24-18)15-6-5-7-16(12-15)29-2/h3-8,10,12H,9,11,13H2,1-2H3,(H,24,25)
• InChIKey: GKTOHWNGFCNIIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0226345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6783164
• LogD (pH = 7.4): 1.7432644
• Log P: 1.7441628
• 摩尔折射率: 112.1021 cm^3
• 极化性: 42.548965 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.38
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3