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

• ChemBase编号: 688613
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CC2CCCCC2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ncnc1)CC1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-24-17(12-26-14-20-13-21-26)22-23-19(24)16-7-9-25(10-8-16)18(27)11-15-5-3-2-4-6-15/h13-16H,2-12H2,1H3
• InChIKey: CAENXAVPFUQEJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79529417
• LogD (pH = 7.4): 0.7956641
• Log P: 0.7956688
• 摩尔折射率: 116.3583 cm^3
• 极化性: 39.027546 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.02
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5