3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 452822
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1c(CCc2c(C)n[nH]c2C)n[nH]c1=O
• InChI: InChI=1S/C17H21N5O/c1-11-5-4-6-14(9-11)10-22-16(20-21-17(22)23)8-7-15-12(2)18-19-13(15)3/h4-6,9H,7-8,10H2,1-3H3,(H,18,19)(H,21,23)
• InChIKey: MPYISVFTKRVQGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.243546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8120074
• LogD (pH = 7.4): 2.8151138
• Log P: 2.815736
• 摩尔折射率: 90.4676 cm^3
• 极化性: 33.49218 Å^3
• 极化表面积: 73.38 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: 2.57
• LOG S: -3.67
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 5