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

• ChemBase编号: 427469
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1c(n[nH]c1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N4O/c1-13-5-4-6-14(9-13)12-23-18(21-22-19(23)24)10-15-11-20-17-8-3-2-7-16(15)17/h2-9,11,20H,10,12H2,1H3,(H,22,24)
• InChIKey: PNULSMMNXMWMGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.496381
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.83481
• LogD (pH = 7.4): 3.8344924
• Log P: 3.834814
• 摩尔折射率: 93.5245 cm^3
• 极化性: 36.614727 Å^3
• 极化表面积: 60.49 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: 2
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.83
• 极化表面积: 66.47 Å^2
• 可自由旋转的化学键: 4