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

• ChemBase编号: 341763
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: c1(n(c(nn1)C1CCN(c2ncccn2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncccn1)Cn1cccn1
• InChI: InChI=1S/C16H20N8/c1-22-14(12-24-9-3-8-19-24)20-21-15(22)13-4-10-23(11-5-13)16-17-6-2-7-18-16/h2-3,6-9,13H,4-5,10-12H2,1H3
• InChIKey: XZZPCNWFHAXWNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5964443
• LogD (pH = 7.4): 0.5995466
• Log P: 0.59958625
• 摩尔折射率: 104.2445 cm^3
• 极化性: 33.55992 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.49
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4