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

• ChemBase编号: 760067
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c1(n(c(nn1)C1CN(Cc2cnc(nc2)CC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H26N8/c1-3-17-20-10-15(11-21-17)12-26-8-4-6-16(13-26)19-24-23-18(25(19)2)14-27-9-5-7-22-27/h5,7,9-11,16H,3-4,6,8,12-14H2,1-2H3
• InChIKey: SWTNDRJQVIHRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-({3-[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-({3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-ethyl-5-({3-[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): -1.4663659
• LogD (pH = 7.4): 0.29787898
• Log P: 0.94059575
• 摩尔折射率: 117.5099 cm^3
• 极化性: 39.370968 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: 0.12
• LOG S: -2.28
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6