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

• ChemBase编号: 580654
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(c3ncn[nH]3)cccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(c1ccccc1c1ncn[nH]1)N1CCc2c(C1)c(n[nH]2)CC1CCCCC1
• InChI: InChI=1S/C22H26N6O/c29-22(17-9-5-4-8-16(17)21-23-14-24-27-21)28-11-10-19-18(13-28)20(26-25-19)12-15-6-2-1-3-7-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,25,26)(H,23,24,27)
• InChIKey: CXZMAOPHCVNHDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.120648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1053543
• LogD (pH = 7.4): 3.033357
• Log P: 3.106992
• 摩尔折射率: 124.8592 cm^3
• 极化性: 42.63267 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 3.63
• LOG S: -5.14
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4