1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 540309
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1cc(no1)C1CCCCC1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c1-2-24-19(12-15-8-10-21-11-9-15)22-25(20(24)26)14-17-13-18(23-27-17)16-6-4-3-5-7-16/h13,15-16,21H,2-12,14H2,1H3
• InChIKey: UBNQLADNZRYXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[(3-cyclohexylisoxazol-5-yl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44119218
• LogD (pH = 7.4): 0.015802238
• Log P: 2.790373
• 摩尔折射率: 104.4401 cm^3
• 极化性: 39.96379 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 2.61
• LOG S: -4.15
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 6