5-[2-(4-chloro-2-methylphenoxy)acetyl]-N-ethyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 554275
• 分子式: C26H29ClN4O4
• 平均质量: 496.98586
• 单一同位素质量: 496.18773311
• SMILES: c12c(nn(c1CCN(C2)C(=O)COc1c(cc(cc1)Cl)C)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)COc1ccc(cc1C)Cl)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H29ClN4O4/c1-4-28-26(33)25-21-15-30(24(32)16-35-23-9-8-19(27)12-17(23)2)11-10-22(21)31(29-25)14-18-6-5-7-20(13-18)34-3/h5-9,12-13H,4,10-11,14-16H2,1-3H3,(H,28,33)
• InChIKey: DSAHXOUSFXDOLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3187306
• LogD (pH = 7.4): 3.318731
• Log P: 3.3187313
• 摩尔折射率: 146.3084 cm^3
• 极化性: 51.149242 Å^3
• 极化表面积: 85.69 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: 3.56
• LOG S: -6.5
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6