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

• ChemBase编号: 321770
• 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)COc1ccccc1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCc3c(C1)c(COc1ccccc1)n[nH]3)cccc2
• InChI: InChI=1S/C22H21N5O2/c1-15-21(27-11-6-5-9-20(27)23-15)22(28)26-12-10-18-17(13-26)19(25-24-18)14-29-16-7-3-2-4-8-16/h2-9,11H,10,12-14H2,1H3,(H,24,25)
• InChIKey: NDQOJPLBFPFZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]imidazo[1,2-a]pyridine
• IUPAC传统名: 2-methyl-3-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]imidazo[1,2-a]pyridine
• 别名: 5-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyrid

理论计算性质

JChem

• Acid pKa: 12.231481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4512503
• LogD (pH = 7.4): 1.5161284
• Log P: 1.5170321
• 摩尔折射率: 111.4283 cm^3
• 极化性: 41.19764 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: 2.31
• LOG S: -4.0
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4