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

• ChemBase编号: 426882
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(Cc2onc(c2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)Cc1onc(c1)C
• InChI: InChI=1S/C18H30N6O2/c1-5-23-17(19-24(18(23)25)10-9-21(3)4)15-7-6-8-22(12-15)13-16-11-14(2)20-26-16/h11,15H,5-10,12-13H2,1-4H3
• InChIKey: GINALFJITVJXDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.191573
• LogD (pH = 7.4): 0.08246257
• Log P: 1.0458692
• 摩尔折射率: 101.8226 cm^3
• 极化性: 38.542194 Å^3

Provided by Chembridge

• 极化表面积: 72.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.4