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

• ChemBase编号: 571601
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1(c(=O)[nH]nc1CNC)c1c(Oc2ccccc2)cccc1
• Canonical SMILES: CNCc1n[nH]c(=O)n1c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C16H16N4O2/c1-17-11-15-18-19-16(21)20(15)13-9-5-6-10-14(13)22-12-7-3-2-4-8-12/h2-10,17H,11H2,1H3,(H,19,21)
• InChIKey: MOEQRXOUFZCRNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.116541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15144166
• LogD (pH = 7.4): 1.8352896
• Log P: 2.1161969
• 摩尔折射率: 82.215 cm^3
• 极化性: 31.874428 Å^3
• 极化表面积: 65.96 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.92
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5