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

• ChemBase编号: 367968
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(n(c(nn1)C1CN(Cc2ncc(cc2)CC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H27N7/c1-3-16-7-8-18(21-12-16)14-26-10-4-6-17(13-26)20-24-23-19(25(20)2)15-27-11-5-9-22-27/h5,7-9,11-12,17H,3-4,6,10,13-15H2,1-2H3
• InChIKey: XPJFZNXTBKXEME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47817
• LogD (pH = 7.4): 1.211485
• Log P: 1.6553605
• 摩尔折射率: 118.5574 cm^3
• 极化性: 40.254013 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -0.72
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6