3-(1H-indol-3-ylmethyl)-4-[(3-methoxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 729601
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c(n[nH]c1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N4O2/c1-25-15-6-4-5-13(9-15)12-23-18(21-22-19(23)24)10-14-11-20-17-8-3-2-7-16(14)17/h2-9,11,20H,10,12H2,1H3,(H,22,24)
• InChIKey: QVIIVFHAOCKSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-ylmethyl)-4-[(3-methoxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1H-indol-3-ylmethyl)-4-[(3-methoxyphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(1H-indol-3-ylmethyl)-4-(3-methoxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.496379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1637173
• LogD (pH = 7.4): 3.1633997
• Log P: 3.1637213
• 摩尔折射率: 94.9465 cm^3
• 极化性: 37.34884 Å^3
• 极化表面积: 69.72 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: 2
• Log P: 3.3
• LOG S: -4.45
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5