4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-ethylpiperidin-4-yl)piperidine

• ChemBase编号: 438412
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: c1(n(c(nn1)C1CCN(C2CCN(CC2)CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C20H33N7/c1-3-24-12-8-18(9-13-24)25-14-6-17(7-15-25)20-23-22-19(27(20)4-2)16-26-11-5-10-21-26/h5,10-11,17-18H,3-4,6-9,12-16H2,1-2H3
• InChIKey: FTCCBTRUHSADOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-ethylpiperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-ethylpiperidin-4-yl)piperidine
• 别名: 1'-ethyl-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.502589
• LogD (pH = 7.4): -1.8616962
• Log P: 0.6936124
• 摩尔折射率: 122.084 cm^3
• 极化性: 41.64425 Å^3
• 极化表面积: 55.01 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: 1.99
• LOG S: -2.6
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6