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

• ChemBase编号: 500654
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CC2CCCCC2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)CC1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-24-18(15-26-11-5-10-21-26)22-23-20(24)17-8-12-25(13-9-17)19(27)14-16-6-3-2-4-7-16/h5,10-11,16-17H,2-4,6-9,12-15H2,1H3
• InChIKey: IPEWLVZCYGJWIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-{4-[4-methyl-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-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(cyclohexylacetyl)-4-[4-methyl-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): 1.4818977
• LogD (pH = 7.4): 1.4821848
• Log P: 1.4821885
• 摩尔折射率: 117.1842 cm^3
• 极化性: 39.88958 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.89
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5