ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 386312
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c12c(nn(c1CCN(C2)Cc1n(c2ncccc2)ccc1)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccn1c1ccccn1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C28H31N5O3/c1-3-36-28(34)27-24-20-31(19-22-7-6-16-32(22)26-8-4-5-15-29-26)17-14-25(24)33(30-27)18-13-21-9-11-23(35-2)12-10-21/h4-12,15-16H,3,13-14,17-20H2,1-2H3
• InChIKey: DBZXLNTZVKHKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7055779
• LogD (pH = 7.4): 4.433462
• Log P: 4.458067
• 摩尔折射率: 161.4334 cm^3
• 极化性: 53.13189 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.56
• LOG S: -6.11
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 7