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

• ChemBase编号: 362542
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1n(cc(n1)c1ccc(cc1)C)C1CCN(C(=O)CCc2c[nH]nc2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)C1CCN(CC1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C20H24N6O/c1-15-2-5-17(6-3-15)19-14-26(24-23-19)18-8-10-25(11-9-18)20(27)7-4-16-12-21-22-13-16/h2-3,5-6,12-14,18H,4,7-11H2,1H3,(H,21,22)
• InChIKey: BZGXWFUOPYAECS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4033763
• LogD (pH = 7.4): 2.4035182
• Log P: 2.40352
• 摩尔折射率: 115.8564 cm^3
• 极化性: 40.588352 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: 0.69
• LOG S: -2.45
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5