4-{[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid

• ChemBase编号: 55892
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1CN(Cc2c1n(nc2C(=O)N1CCCC1)C)Cc1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)O)C)N1CCCC1
• InChI: InChI=1S/C20H24N4O3/c1-22-17-8-11-23(12-14-4-6-15(7-5-14)20(26)27)13-16(17)18(21-22)19(25)24-9-2-3-10-24/h4-7H,2-3,8-13H2,1H3,(H,26,27)
• InChIKey: UNPSWPMSEJJPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-methyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid
• 别名: 4-{[1-Methyl-3-(pyrrolidin-1-ylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid

登记号

• MDL号: MFCD12028331
• PubChem SID: 162060655
• PubChem CID: 25220707

理论计算性质

• Acid pKa: 3.7000227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0499725
• LogD (pH = 7.4): -1.3854653
• Log P: -1.0572085
• 摩尔折射率: 114.7112 cm^3
• 极化性: 38.398396 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false