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

• ChemBase编号: 541315
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)CC(=O)N(CC)CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33N5O3/c1-5-24-23(30)22-19-15-26(16-21(29)27(6-2)7-3)12-11-20(19)28(25-22)14-17-9-8-10-18(13-17)31-4/h8-10,13H,5-7,11-12,14-16H2,1-4H3,(H,24,30)
• InChIKey: QTRQJGCTOFPMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(diethylcarbamoyl)methyl]-N-ethyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(diethylcarbamoyl)methyl]-N-ethyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[2-(diethylamino)-2-oxoethyl]-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: 14.110121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56563413
• LogD (pH = 7.4): 1.2665778
• Log P: 1.289476
• 摩尔折射率: 133.4265 cm^3
• 极化性: 46.04113 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.63
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5