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

• ChemBase编号: 661564
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2c(NC(C)C)cccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1ccccc1NC(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-25-18(22-23-20(25)27)13-15-9-11-24(12-10-15)19(26)16-7-5-6-8-17(16)21-14(2)3/h5-8,14-15,21H,4,9-13H2,1-3H3,(H,23,27)
• InChIKey: WXPHLAKLJMLSNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6712098
• LogD (pH = 7.4): 2.672753
• Log P: 2.6730828
• 摩尔折射率: 107.4152 cm^3
• 极化性: 39.867474 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 2.56
• LOG S: -4.1
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6