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

• ChemBase编号: 746674
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2cncnc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cncnc1)Cn1cccn1
• InChI: InChI=1S/C18H24N8/c1-2-26-17(13-25-7-3-6-21-25)22-23-18(26)16-4-8-24(9-5-16)12-15-10-19-14-20-11-15/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13H2,1H3
• InChIKey: CGTPSWKZYBENLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: -0.26
• LOG S: -1.85
• 极化表面积: 77.55 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.051266
• LogD (pH = 7.4): -0.35138312
• Log P: 0.110961094
• 摩尔折射率: 113.1612 cm^3
• 极化性: 37.60841 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6