4-ethyl-3-[1-(1H-indole-2-carbonyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 440902
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2[nH]c3c(c2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-3-24-17(21-22(2)19(24)26)14-8-6-10-23(12-14)18(25)16-11-13-7-4-5-9-15(13)20-16/h4-5,7,9,11,14,20H,3,6,8,10,12H2,1-2H3
• InChIKey: JNGNSVPKVWEUBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(1H-indole-2-carbonyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(1H-indole-2-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(1H-indol-2-ylcarbonyl)piperidin-3-yl]-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 12.329217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9866667
• LogD (pH = 7.4): 1.9866624
• Log P: 1.9866668
• 摩尔折射率: 99.1856 cm^3
• 极化性: 38.399143 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.09
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 3