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

• ChemBase编号: 708578
• 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(Cc2cnc(nc2)CC)CC1)C)Cn1nccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H26N8/c1-3-17-20-11-15(12-21-17)13-26-9-5-16(6-10-26)19-24-23-18(25(19)2)14-27-8-4-7-22-27/h4,7-8,11-12,16H,3,5-6,9-10,13-14H2,1-2H3
• InChIKey: LGKGJXLEEFPBAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3886005
• LogD (pH = 7.4): 0.32157427
• Log P: 0.79465616
• 摩尔折射率: 117.6639 cm^3
• 极化性: 39.371258 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: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.19
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6