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

• ChemBase编号: 501956
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c1(n(c(nn1)C1CCN(c2c(c(ncn2)C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc(c1C)C)Cn1cccn1
• InChI: InChI=1S/C19H26N8/c1-4-27-17(12-26-9-5-8-22-26)23-24-19(27)16-6-10-25(11-7-16)18-14(2)15(3)20-13-21-18/h5,8-9,13,16H,4,6-7,10-12H2,1-3H3
• InChIKey: AGOLRAAWPGHCHP-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}-5,6-dimethylpyrimidine
• IUPAC传统名: 4-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-5,6-dimethylpyrimidine
• 别名: 4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0405679
• LogD (pH = 7.4): 1.5058639
• Log P: 1.5168573
• 摩尔折射率: 118.9933 cm^3
• 极化性: 38.913548 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.13
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5