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

• ChemBase编号: 783680
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(c(nn1)C1CCN(c2cc(ncn2)OC)CC1)CC)Cn1nccc1
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C18H24N8O/c1-3-26-16(12-25-8-4-7-21-25)22-23-18(26)14-5-9-24(10-6-14)15-11-17(27-2)20-13-19-15/h4,7-8,11,13-14H,3,5-6,9-10,12H2,1-2H3
• InChIKey: JNQHKWWWOFAKAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2375886
• LogD (pH = 7.4): 1.3078783
• Log P: 1.308852
• 摩尔折射率: 116.1373 cm^3
• 极化性: 37.93119 Å^3
• 极化表面积: 86.78 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: 1.36
• LOG S: -3.05
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 6