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

• ChemBase编号: 723546
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CCC(C)C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)8-12-26-20-9-11-25(14-17-4-6-18(27)7-5-17)15-19(20)21(24-26)22(28)23-10-13-29-3/h4-7,16,27H,8-15H2,1-3H3,(H,23,28)
• InChIKey: AJUPYPQRKUYBCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-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-[(4-hydroxyphenyl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(4-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: 9.490552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0881736
• LogD (pH = 7.4): 2.391503
• Log P: 2.518708
• 摩尔折射率: 126.4639 cm^3
• 极化性: 43.60385 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: -4.41
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7