N-benzyl-1-(2-hydroxyethyl)-5-({4-[methyl(phenyl)amino]phenyl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 432993
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(N(c2ccccc2)C)cc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)N(c1ccccc1)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C30H33N5O2/c1-33(25-10-6-3-7-11-25)26-14-12-24(13-15-26)21-34-17-16-28-27(22-34)29(32-35(28)18-19-36)30(37)31-20-23-8-4-2-5-9-23/h2-15,36H,16-22H2,1H3,(H,31,37)
• InChIKey: WOQYLQPVGOAOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-hydroxyethyl)-5-({4-[methyl(phenyl)amino]phenyl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(2-hydroxyethyl)-5-({4-[methyl(phenyl)amino]phenyl}methyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-(2-hydroxyethyl)-5-{4-[methyl(phenyl)amino]benzyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.7494144
• Log P: 3.9563036
• 摩尔折射率: 159.3051 cm^3
• 极化性: 55.88603 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.061032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.268293

Provided by Chembridge

• Log P: 4.41
• LOG S: -6.79
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2