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

• ChemBase编号: 647527
• 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)CC(C)C)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)CC(C)C)Cc1ccccn1
• InChI: InChI=1S/C26H31N5O3/c1-18(2)14-24(32)30-13-11-23-22(17-30)25(29-31(23)16-20-6-4-5-12-27-20)26(33)28-15-19-7-9-21(34-3)10-8-19/h4-10,12,18H,11,13-17H2,1-3H3,(H,28,33)
• InChIKey: DXCQAEQDJGKJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-5-(3-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-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(4-methoxybenzyl)-5-(3-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: 13.978597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2940354
• LogD (pH = 7.4): 2.3472242
• Log P: 2.34795
• 摩尔折射率: 141.4617 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: 1.43
• LOG S: -6.24
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6