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

• ChemBase编号: 719348
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(cc(cc2)OC)C)CC1)CC)Cn1nccc1
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C22H30N6O/c1-4-28-21(16-27-11-5-10-23-27)24-25-22(28)18-8-12-26(13-9-18)15-19-6-7-20(29-3)14-17(19)2/h5-7,10-11,14,18H,4,8-9,12-13,15-16H2,1-3H3
• InChIKey: BWMJXHHNBYIMOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63347715
• LogD (pH = 7.4): 1.0732635
• Log P: 2.3902216
• 摩尔折射率: 128.0013 cm^3
• 极化性: 43.670204 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: 2.67
• LOG S: -3.35
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7