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

• ChemBase编号: 553352
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(c(nn1)C1CN(CCOc2ccccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CCOc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H26N6O/c1-24-19(16-26-12-6-10-21-26)22-23-20(24)17-7-5-11-25(15-17)13-14-27-18-8-3-2-4-9-18/h2-4,6,8-10,12,17H,5,7,11,13-16H2,1H3
• InChIKey: XNWXADOBUGJIPV-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-phenoxyethyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenoxyethyl)piperidine
• 别名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-phenoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1029273
• LogD (pH = 7.4): 0.6525397
• Log P: 1.7531475
• 摩尔折射率: 117.5339 cm^3
• 极化性: 40.06944 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.73
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7