1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 741626
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H21N7O/c1-14-9-11-28-19(25-26-21(28)23-14)20(29)27-10-5-8-16(13-27)18-17(12-22-24-18)15-6-3-2-4-7-15/h2-4,6-7,9,11-12,16H,5,8,10,13H2,1H3,(H,22,24)
• InChIKey: SVJSBGTZCNIXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 7-methyl-3-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75988704
• LogD (pH = 7.4): 0.7599525
• Log P: 0.7599534
• 摩尔折射率: 113.4112 cm^3
• 极化性: 41.96681 Å^3
• 极化表面积: 92.07 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.57
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3