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

• ChemBase编号: 429816
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1Cc2c(n[nH]c2CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C21H19N5O2/c1-28-18-7-3-2-6-14(18)20-15-13-25(11-9-16(15)23-24-20)21(27)17-12-22-19-8-4-5-10-26(17)19/h2-8,10,12H,9,11,13H2,1H3,(H,23,24)
• InChIKey: QTROGAOUCGOVIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.779583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5314889
• LogD (pH = 7.4): 1.611647
• Log P: 1.6127926
• 摩尔折射率: 107.5106 cm^3
• 极化性: 40.786415 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: 1.93
• LOG S: -3.57
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3