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

• ChemBase编号: 581902
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N5O2/c1-3-26-20(23-24(2)21(26)28)15-10-12-25(13-11-15)19(27)9-8-16-14-22-18-7-5-4-6-17(16)18/h4-7,14-15,22H,3,8-13H2,1-2H3
• InChIKey: UMCZMUGLRKQLSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3354921
• LogD (pH = 7.4): 2.3354924
• Log P: 2.3354924
• 摩尔折射率: 108.1145 cm^3
• 极化性: 42.28908 Å^3
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.54
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 5