2-{imidazo[1,2-a]pyridin-3-yl}-1-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 507318
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c12c(n[nH]c1CCN(C(=O)Cc1n3c(nc1)cccc3)C2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C22H21N5O2/c1-29-17-6-4-5-15(11-17)22-18-14-26(10-8-19(18)24-25-22)21(28)12-16-13-23-20-7-2-3-9-27(16)20/h2-7,9,11,13H,8,10,12,14H2,1H3,(H,24,25)
• InChIKey: DWRBSPYVWANQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9158112
• LogD (pH = 7.4): 1.562866
• Log P: 1.5929581
• 摩尔折射率: 111.562 cm^3
• 极化性: 42.834316 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.96
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4