N-[1-(4-{[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide

• ChemBase编号: 509391
• 分子式: C26H22N8O2
• 平均质量: 478.50528
• 单一同位素质量: 478.18657198
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)NCCc2[nH]c(nn2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1)NCCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C26H22N8O2/c35-25(28-14-12-23-31-24(33-32-23)18-5-2-1-3-6-18)19-8-10-22(11-9-19)34-17-21(16-29-34)30-26(36)20-7-4-13-27-15-20/h1-11,13,15-17H,12,14H2,(H,28,35)(H,30,36)(H,31,32,33)
• InChIKey: OJDMITMUIHRJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-{[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}phenyl)pyrazol-4-yl]pyridine-3-carboxamide
• 别名: N-{1-[4-({[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}nicotinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 3
• Log P: 1.84
• LOG S: -7.36
• 极化表面积: 130.48 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.531694
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.983872
• LogD (pH = 7.4): 1.9851971
• Log P: 1.988094
• 摩尔折射率: 148.683 cm^3
• 极化性: 51.42995 Å^3
• 极化表面积: 130.48 Å^2
• 可自由旋转的化学键: 8