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

• ChemBase编号: 847991
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)Cc1ccc(cc1)O)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H29N5O2/c1-17(2)14-29-22-9-11-28(15-18-5-7-20(30)8-6-18)16-21(22)23(27-29)24(31)26-13-19-4-3-10-25-12-19/h3-8,10,12,17,30H,9,11,13-16H2,1-2H3,(H,26,31)
• InChIKey: KJAPYMZAMDANHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2030476
• LogD (pH = 7.4): 2.577713
• Log P: 2.7058692
• 摩尔折射率: 133.1981 cm^3
• 极化性: 46.07364 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.91
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6