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

• ChemBase编号: 384723
• 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(Cc2ncc(nc2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cnc(cn1)C)Cn1cccn1
• InChI: InChI=1S/C19H26N8/c1-3-27-18(14-26-8-4-7-22-26)23-24-19(27)16-5-9-25(10-6-16)13-17-12-20-15(2)11-21-17/h4,7-8,11-12,16H,3,5-6,9-10,13-14H2,1-2H3
• InChIKey: LRTDPLAOSWFKTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6041801
• LogD (pH = 7.4): -0.30785853
• Log P: -0.18803135
• 摩尔折射率: 116.2524 cm^3
• 极化性: 39.368893 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: 0.25
• LOG S: -2.39
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6