5-[(3-hydroxyphenyl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 439085
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)O)CCC(C)C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)7-11-26-20-8-10-25(14-17-5-4-6-18(27)13-17)15-19(20)21(24-26)22(28)23-9-12-29-3/h4-6,13,16,27H,7-12,14-15H2,1-3H3,(H,23,28)
• InChIKey: GSBCVMMMBLIRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxyphenyl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(3-hydroxyphenyl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-hydroxybenzyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.41716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3317592
• LogD (pH = 7.4): 2.4417756
• Log P: 2.518708
• 摩尔折射率: 126.4639 cm^3
• 极化性: 43.60388 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 2.58
• LOG S: -4.51
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7