1,5-dimethyl-4-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole

• ChemBase编号: 434840
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n(nc1)C)C)c1ccccc1
• Canonical SMILES: Cn1ncc(c1C)CN1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C18H21N5/c1-13-15(10-19-22(13)2)11-23-9-8-17-16(12-23)18(21-20-17)14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: XXDUODVFZHOQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole
• IUPAC传统名: 1,5-dimethyl-4-({3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrazole
• 别名: 5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.392959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28053635
• LogD (pH = 7.4): 1.9432385
• Log P: 2.334985
• 摩尔折射率: 105.0155 cm^3
• 极化性: 36.11931 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.93
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3