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

• ChemBase编号: 572952
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)n1c(n[nH]c1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N4O3/c1-25-16-8-7-13(10-17(16)26-2)23-18(21-22-19(23)24)9-12-11-20-15-6-4-3-5-14(12)15/h3-8,10-11,20H,9H2,1-2H3,(H,22,24)
• InChIKey: UQERCNXYFNJRJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2413025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9394624
• LogD (pH = 7.4): 2.9337916
• Log P: 2.9395354
• 摩尔折射率: 96.5747 cm^3
• 极化性: 38.00531 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.33
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 5