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

• ChemBase编号: 489586
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2c(C)cccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccccc1C)Cn1cccn1
• InChI: InChI=1S/C20H24N6O/c1-15-7-3-4-9-17(15)20(27)25-11-5-8-16(13-25)19-23-22-18(24(19)2)14-26-12-6-10-21-26/h3-4,6-7,9-10,12,16H,5,8,11,13-14H2,1-2H3
• InChIKey: PSCYALZBZLNKIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.703304
• LogD (pH = 7.4): 1.7035844
• Log P: 1.703588
• 摩尔折射率: 116.9646 cm^3
• 极化性: 38.865173 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.67
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4