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

• ChemBase编号: 576014
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cn2ccc3c2cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-3-25-19(21-22(2)20(25)27)16-8-6-11-24(13-16)18(26)14-23-12-10-15-7-4-5-9-17(15)23/h4-5,7,9-10,12,16H,3,6,8,11,13-14H2,1-2H3
• InChIKey: WVMZMPNNJIKJJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(1H-indol-1-yl)acetyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[2-(indol-1-yl)acetyl]piperidin-3-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(1H-indol-1-ylacetyl)piperidin-3-yl]-2-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): 2.110742
• LogD (pH = 7.4): 2.110742
• Log P: 2.110742
• 摩尔折射率: 103.0332 cm^3
• 极化性: 40.447834 Å^3
• 极化表面积: 61.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.57
• 极化表面积: 65.06 Å^2
• 可自由旋转的化学键: 4