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

• ChemBase编号: 701508
• 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(c(n[nH]2)C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccc1)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C21H26N6O/c1-15-16(2)22-23-19(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: FEOOWOSSAWFBRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2976992
• LogD (pH = 7.4): 2.2989676
• Log P: 2.2989838
• 摩尔折射率: 120.4794 cm^3
• 极化性: 42.351795 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: 0.63
• LOG S: -2.5
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5