1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(1-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 842648
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: c12c(nn(c1CCN(C(=O)c1n(ncc1)C)C2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccnn1C)CC
• InChI: InChI=1S/C22H26N6O3/c1-4-28-18-10-12-27(22(30)19-9-11-24-26(19)2)14-17(18)20(25-28)21(29)23-13-15-5-7-16(31-3)8-6-15/h5-9,11H,4,10,12-14H2,1-3H3,(H,23,29)
• InChIKey: LKCXHXGFSCMAJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(1-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(2-methylpyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-ethyl-N-(4-methoxybenzyl)-5-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.990251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8863818
• LogD (pH = 7.4): 0.88639694
• Log P: 0.88639724
• 摩尔折射率: 139.9517 cm^3
• 极化性: 43.372234 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.59
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 4