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

• ChemBase编号: 708903
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(c(nn1)C1CN(Cc2c(ccc(c2)C)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C21H28N6/c1-16-7-8-17(2)19(12-16)14-26-10-4-6-18(13-26)21-24-23-20(25(21)3)15-27-11-5-9-22-27/h5,7-9,11-12,18H,4,6,10,13-15H2,1-3H3
• InChIKey: MPUCRAYWIRSVAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylphenyl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2,5-dimethylphenyl)methyl]-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,5-dimethylbenzyl)-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): -0.4899591
• LogD (pH = 7.4): 0.8877192
• Log P: 2.8604138
• 摩尔折射率: 121.6767 cm^3
• 极化性: 41.076923 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: 2.78
• LOG S: -3.22
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5