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

• ChemBase编号: 594914
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(ccc(c2)C)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C21H28N6/c1-16-5-6-17(2)19(13-16)14-26-11-7-18(8-12-26)21-24-23-20(25(21)3)15-27-10-4-9-22-27/h4-6,9-10,13,18H,7-8,11-12,14-15H2,1-3H3
• InChIKey: UWFVKSQVHCOIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylphenyl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2,5-dimethylphenyl)methyl]-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,5-dimethylbenzyl)-4-[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): -0.5595895
• LogD (pH = 7.4): 0.96566784
• Log P: 2.7045062
• 摩尔折射率: 121.8307 cm^3
• 极化性: 41.077217 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 2.68
• LOG S: -3.14
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5