4-[3-(cyclopentylcarbamoyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 324216
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc[n+]([O-])cc1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1cc[n+](cc1)[O-])C(=O)NC1CCCC1
• InChI: InChI=1S/C26H29N5O4/c1-35-21-8-6-18(7-9-21)16-31-23-12-13-29(26(33)19-10-14-30(34)15-11-19)17-22(23)24(28-31)25(32)27-20-4-2-3-5-20/h6-11,14-15,20H,2-5,12-13,16-17H2,1H3,(H,27,32)
• InChIKey: IEHXGQDMMLMWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopentylcarbamoyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[3-(cyclopentylcarbamoyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-1-ium-1-olate
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-(1-oxidoisonicotinoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0585959
• LogD (pH = 7.4): 1.0586005
• Log P: 1.0586007
• 摩尔折射率: 143.9908 cm^3
• 极化性: 49.14897 Å^3
• 极化表面积: 103.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.31
• LOG S: -6.71
• 极化表面积: 103.4 Å^2
• 可自由旋转的化学键: 5