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

• ChemBase编号: 787978
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CC2CCCCC2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CC1CCCCC1)Cn1cccn1
• InChI: InChI=1S/C21H32N6O/c1-2-27-19(16-26-12-6-11-22-26)23-24-21(27)18-9-13-25(14-10-18)20(28)15-17-7-4-3-5-8-17/h6,11-12,17-18H,2-5,7-10,13-16H2,1H3
• InChIKey: VFWVXSVNXRZXGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(cyclohexylacetyl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8387142
• LogD (pH = 7.4): 1.8389928
• Log P: 1.8389964
• 摩尔折射率: 121.9328 cm^3
• 极化性: 41.72759 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.45
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6