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

• ChemBase编号: 416002
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(c(cc2)C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1)C)C)Cn1cccn1
• InChI: InChI=1S/C22H30N6/c1-4-28-21(16-27-11-5-10-23-27)24-25-22(28)20-8-12-26(13-9-20)15-19-7-6-17(2)18(3)14-19/h5-7,10-11,14,20H,4,8-9,12-13,15-16H2,1-3H3
• InChIKey: KRUJNEVLZHFXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3,4-dimethylbenzyl)-4-[4-ethyl-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): -0.07560643
• LogD (pH = 7.4): 1.5699114
• Log P: 3.0613143
• 摩尔折射率: 126.5793 cm^3
• 极化性: 42.9201 Å^3
• 极化表面积: 51.77 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: 3.21
• LOG S: -3.69
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6