3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 580448
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)CCc2c([nH]nc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H26N6O/c1-15-19(16(2)23-22-15)8-9-21(28)26-12-10-18(11-13-26)27-14-20(24-25-27)17-6-4-3-5-7-17/h3-7,14,18H,8-13H2,1-2H3,(H,22,23)
• InChIKey: SVMMKDHJKAOTNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.2210302
• 摩尔折射率: 120.5564 cm^3
• 极化性: 42.34988 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
• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2176025
• LogD (pH = 7.4): 2.2209868

Provided by Chembridge

• Log P: 0.63
• LOG S: -2.5
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1