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

• ChemBase编号: 418593
• 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)Cc2c[nH]c3c2cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-3-25-19(22-23(2)20(25)27)14-7-6-10-24(13-14)18(26)11-15-12-21-17-9-5-4-8-16(15)17/h4-5,8-9,12,14,21H,3,6-7,10-11,13H2,1-2H3
• InChIKey: MEVWCGHTOUIIEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0468311
• LogD (pH = 7.4): 2.0468311
• Log P: 2.0468311
• 摩尔折射率: 103.3595 cm^3
• 极化性: 40.446484 Å^3
• 极化表面积: 72.01 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: 1
• Log P: 0.2
• LOG S: -3.36
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 4