4-ethyl-1-methyl-3-({1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 715947
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2cc3c(noc3cc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccc3c(c2)c(C)no3)nn(c1=O)C
• InChI: InChI=1S/C20H27N5O2/c1-4-25-19(21-23(3)20(25)26)12-15-7-9-24(10-8-15)13-16-5-6-18-17(11-16)14(2)22-27-18/h5-6,11,15H,4,7-10,12-13H2,1-3H3
• InChIKey: DTCADSUISQZCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-({1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[(3-methyl-1,2-benzisoxazol-5-yl)methyl]piperidin-4-yl}methyl)-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: 0
• LogD (pH = 5.5): -0.8066361
• LogD (pH = 7.4): 0.920927
• Log P: 2.1587956
• 摩尔折射率: 104.9828 cm^3
• 极化性: 40.827698 Å^3
• 极化表面积: 65.18 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: 2.34
• LOG S: -3.89
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 5