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

• ChemBase编号: 606878
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)C)C(=O)NCc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-25-20-11-12-26(14-17-7-9-18(27)10-8-17)15-19(20)21(24-25)22(28)23-13-16-5-3-2-4-6-16/h2-10,27H,11-15H2,1H3,(H,23,28)
• InChIKey: YBRQIEIUJBXKDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2052827
• LogD (pH = 7.4): 2.5403314
• Log P: 2.6792383
• 摩尔折射率: 121.6108 cm^3
• 极化性: 41.44808 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.59
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5