4-ethyl-3-(1H-indol-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 772459
• 分子式: C13H14N4O
• 平均质量: 242.27646
• 单一同位素质量: 242.11676109
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H14N4O/c1-2-17-12(15-16-13(17)18)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,14H,2,7H2,1H3,(H,16,18)
• InChIKey: IYGQUTPQHXSMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1H-indol-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1H-indol-3-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1H-indol-3-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.506932
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9537234
• LogD (pH = 7.4): 1.9534136
• Log P: 1.9537274
• 摩尔折射率: 68.6193 cm^3
• 极化性: 27.078136 Å^3
• 极化表面积: 60.49 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: 2
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.79
• 极化表面积: 66.47 Å^2
• 可自由旋转的化学键: 3