2-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-4,6-dimethylpyrimidine

• ChemBase编号: 621555
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(cc(n2)C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nc(C)cc(n1)C)Cn1cccn1
• InChI: InChI=1S/C20H28N8/c1-4-28-19(14-27-9-5-8-21-27)24-25-20(28)17-6-10-26(11-7-17)13-18-22-15(2)12-16(3)23-18/h5,8-9,12,17H,4,6-7,10-11,13-14H2,1-3H3
• InChIKey: RAUIFXHYODIUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-4,6-dimethylpyrimidine
• IUPAC传统名: 2-({4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-4,6-dimethylpyrimidine
• 别名: 2-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06930652
• LogD (pH = 7.4): 0.8165736
• Log P: 0.85530865
• 摩尔折射率: 121.8549 cm^3
• 极化性: 41.133617 Å^3
• 极化表面积: 77.55 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: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.38
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6