4-(3-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-4H-1,2,4-triazole

• ChemBase编号: 393925
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(n2cnnc2)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C18H18N6O/c25-18(13-2-1-3-14(8-13)24-10-19-20-11-24)23-7-6-16-15(9-23)17(22-21-16)12-4-5-12/h1-3,8,10-12H,4-7,9H2,(H,21,22)
• InChIKey: RAMJIOGTKMHQDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74439573
• LogD (pH = 7.4): 0.74495554
• Log P: 0.74496275
• 摩尔折射率: 106.6826 cm^3
• 极化性: 35.280247 Å^3
• 极化表面积: 79.7 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: 0.58
• LOG S: -2.13
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3