N-[(2-methylphenyl)methyl]-2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamide

• ChemBase编号: 603127
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NCc1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(CN1CCc2c(C1)c(n[nH]2)c1ccccc1)NCc1ccccc1C
• InChI: InChI=1S/C22H24N4O/c1-16-7-5-6-10-18(16)13-23-21(27)15-26-12-11-20-19(14-26)22(25-24-20)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: XKKDFBHVMVZYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamide
• 别名: N-(2-methylbenzyl)-2-(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.35644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7720906
• LogD (pH = 7.4): 3.0129812
• Log P: 3.1157017
• 摩尔折射率: 108.8071 cm^3
• 极化性: 42.456604 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.89
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5