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

• ChemBase编号: 843160
• 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)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H18N4O2/c1-12-7-8-17(25-2)16(9-12)23-18(21-22-19(23)24)10-13-11-20-15-6-4-3-5-14(13)15/h3-9,11,20H,10H2,1-2H3,(H,22,24)
• InChIKey: JSBQSAFTKURFIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.234434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.610554
• LogD (pH = 7.4): 3.6047935
• Log P: 3.6106281
• 摩尔折射率: 95.1527 cm^3
• 极化性: 37.257565 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 2
• Log P: 3.77
• LOG S: -4.86
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 4