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

• ChemBase编号: 751115
• 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(c2nc(c(cn2)C)CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCc1nc(ncc1C)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C20H28N8/c1-4-17-15(3)13-21-20(23-17)26-11-7-16(8-12-26)19-25-24-18(28(19)5-2)14-27-10-6-9-22-27/h6,9-10,13,16H,4-5,7-8,11-12,14H2,1-3H3
• InChIKey: XJPPCTQITVJQSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2920532
• LogD (pH = 7.4): 2.3015988
• Log P: 2.3017216
• 摩尔折射率: 123.2527 cm^3
• 极化性: 40.7541 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: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.59
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6