5-butanoyl-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 437536
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCC)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C25H29N5O3/c1-3-6-23(31)29-14-12-22-21(17-29)24(28-30(22)16-19-7-4-5-13-26-19)25(32)27-15-18-8-10-20(33-2)11-9-18/h4-5,7-11,13H,3,6,12,14-17H2,1-2H3,(H,27,32)
• InChIKey: QOIBHIVNFASXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butanoyl-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-butanoyl-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-butyryl-N-(4-methoxybenzyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.978597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0070164
• LogD (pH = 7.4): 2.0602052
• Log P: 2.0609307
• 摩尔折射率: 136.9131 cm^3
• 极化性: 47.76015 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -5.68
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5