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

• ChemBase编号: 764581
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nnn(c1)c1ccccc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1n[nH]c2c1CN(CC2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-2-7-16(8-3-1)25-12-15(20-23-25)11-24-10-9-18-17(13-24)19(22-21-18)14-5-4-6-14/h1-3,7-8,12,14H,4-6,9-11,13H2,(H,21,22)
• InChIKey: YYBJKALRXJCQCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-phenyl-1H-1,2,3-triazole
• IUPAC传统名: 4-({3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-phenyl-1,2,3-triazole
• 别名: 3-cyclobutyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3161372
• LogD (pH = 7.4): 2.6739318
• Log P: 2.8166375
• 摩尔折射率: 98.9864 cm^3
• 极化性: 37.5663 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.83
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4