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

• ChemBase编号: 456807
• 分子式: C11H14N4O
• 平均质量: 218.25506
• 单一同位素质量: 218.11676109
• SMILES: n1(c(=O)[nH]nc1CN)Cc1cc(ccc1)C
• Canonical SMILES: NCc1n[nH]c(=O)n1Cc1cccc(c1)C
• InChI: InChI=1S/C11H14N4O/c1-8-3-2-4-9(5-8)7-15-10(6-12)13-14-11(15)16/h2-5H,6-7,12H2,1H3,(H,14,16)
• InChIKey: UALXMHSZESBULX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.984539
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9980897
• LogD (pH = 7.4): 0.61696994
• Log P: 0.97758234
• 摩尔折射率: 61.0758 cm^3
• 极化性: 23.327654 Å^3
• 极化表面积: 70.72 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: 1.0
• LOG S: -1.65
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 3