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

• ChemBase编号: 395615
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncc(cc2)CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C21H29N7/c1-3-17-6-7-19(22-14-17)15-26-12-8-18(9-13-26)21-25-24-20(28(21)4-2)16-27-11-5-10-23-27/h5-7,10-11,14,18H,3-4,8-9,12-13,15-16H2,1-2H3
• InChIKey: JLRIYQJAFVFLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 5-ethyl-2-({4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 5-ethyl-2-({4-[4-ethyl-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): -0.046558607
• LogD (pH = 7.4): 1.5506086
• Log P: 1.856261
• 摩尔折射率: 123.46 cm^3
• 极化性: 42.095425 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.19
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7