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

• ChemBase编号: 367125
• 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[nH]c(c1)C)C2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1n[nH]c(c1)C)CC
• InChI: InChI=1S/C22H26N6O3/c1-4-28-19-9-10-27(22(30)18-11-14(2)24-25-18)13-17(19)20(26-28)21(29)23-12-15-5-7-16(31-3)8-6-15/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,23,29)(H,24,25)
• InChIKey: NNOJRSXOJQIBFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.428124
• LogD (pH = 7.4): 1.4279908
• Log P: 1.4281317
• 摩尔折射率: 129.6359 cm^3
• 极化性: 43.37648 Å^3
• 极化表面积: 105.14 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: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -6.15
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 4