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

• ChemBase编号: 611227
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(c(=O)n(nc1CC1CCN(C/C(=C/c2ccccc2)/C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C/C(=C/c2ccccc2)/C)nn(c1=O)C
• InChI: InChI=1S/C21H30N4O/c1-4-25-20(22-23(3)21(25)26)15-19-10-12-24(13-11-19)16-17(2)14-18-8-6-5-7-9-18/h5-9,14,19H,4,10-13,15-16H2,1-3H3/b17-14+
• InChIKey: VFMXZNFANZBFIK-SAPNQHFASA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30412206
• LogD (pH = 7.4): 1.9046124
• Log P: 3.497279
• 摩尔折射率: 107.2222 cm^3
• 极化性: 40.93303 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.56
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6