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

• ChemBase编号: 400722
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1(c(nnc1)CC1CCN(C(=O)CCn2nc(cc2C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1c1ccccc1)CCn1nc(cc1C)C
• InChI: InChI=1S/C22H28N6O/c1-17-14-18(2)28(25-17)13-10-22(29)26-11-8-19(9-12-26)15-21-24-23-16-27(21)20-6-4-3-5-7-20/h3-7,14,16,19H,8-13,15H2,1-2H3
• InChIKey: YICBHJJZKHWWMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4680399
• LogD (pH = 7.4): 1.4714801
• Log P: 1.4715241
• 摩尔折射率: 136.0788 cm^3
• 极化性: 43.434505 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.36
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6