4-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 830062
• 分子式: C22H21N7O
• 平均质量: 399.44844
• 单一同位素质量: 399.18075833
• SMILES: n1(c2cc(C(=O)N3CCC(c4c(cn[nH]4)c4ccccc4)CC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H21N7O/c30-22(18-6-9-23-20(12-18)29-14-25-26-15-29)28-10-7-17(8-11-28)21-19(13-24-27-21)16-4-2-1-3-5-16/h1-6,9,12-15,17H,7-8,10-11H2,(H,24,27)
• InChIKey: VIALMOYUARPTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5150031
• LogD (pH = 7.4): 1.5153773
• Log P: 1.5153822
• 摩尔折射率: 126.8147 cm^3
• 极化性: 43.627373 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.86
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4