4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine

• ChemBase编号: 845726
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(C)cccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1C)Cn1cccn1
• InChI: InChI=1S/C21H26N6O/c1-3-27-19(15-26-12-6-11-22-26)23-24-20(27)17-9-13-25(14-10-17)21(28)18-8-5-4-7-16(18)2/h4-8,11-12,17H,3,9-10,13-15H2,1-2H3
• InChIKey: JKTNYLOBOPIYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine

理论计算性质

Provided by Chembridge

• LOG S: -3.18
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.43

JChem

• 摩尔折射率: 121.8672 cm^3
• 极化性: 40.70379 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9042069
• LogD (pH = 7.4): 1.904485
• Log P: 1.9044884