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

• ChemBase编号: 402939
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(CC)C)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)NCc1ccc(cc1)OC)C
• InChI: InChI=1S/C26H31N5O3/c1-4-18(2)26(33)30-14-12-23-22(17-30)24(29-31(23)16-20-7-5-6-13-27-20)25(32)28-15-19-8-10-21(34-3)11-9-19/h5-11,13,18H,4,12,14-17H2,1-3H3,(H,28,32)
• InChIKey: HWBKXKPOIFHZOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-5-(2-methylbutanoyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-5-(2-methylbutanoyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(4-methoxybenzyl)-5-(2-methylbutanoyl)-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: 13.978595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5500026
• LogD (pH = 7.4): 2.6031914
• Log P: 2.6039171
• 摩尔折射率: 141.4876 cm^3
• 极化性: 49.599 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: 1.34
• LOG S: -5.93
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6