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

• ChemBase编号: 366853
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C29H31N5O2/c35-25-10-4-8-24(18-25)19-33-17-13-27-26(21-33)28(32-34(27)20-23-11-15-30-16-12-23)29(36)31-14-5-9-22-6-2-1-3-7-22/h1-4,6-8,10-12,15-16,18,35H,5,9,13-14,17,19-21H2,(H,31,36)
• InChIKey: WPYIXJXUVSKNIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.417173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5728526
• LogD (pH = 7.4): 3.8405952
• Log P: 3.9192688
• 摩尔折射率: 153.4225 cm^3
• 极化性: 53.831028 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.28
• LOG S: -6.39
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 9