3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 690021
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCc2n(cnn2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C21H26N6O/c1-15-5-7-16(8-6-15)18-12-22-25-21(18)17-4-3-11-27(13-17)20(28)10-9-19-24-23-14-26(19)2/h5-8,12,14,17H,3-4,9-11,13H2,1-2H3,(H,22,25)
• InChIKey: BLFDTGXHBIDLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.325721
• LogD (pH = 7.4): 1.3259581
• Log P: 1.3259612
• 摩尔折射率: 111.5814 cm^3
• 极化性: 42.347588 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.92
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5