3-(3-cyclopropyl-1H-pyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 641545
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1(c(c2cc(n[nH]2)C2CC2)n[nH]c1=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]nc1c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H17N5O2/c1-23-12-6-2-10(3-7-12)9-21-15(19-20-16(21)22)14-8-13(17-18-14)11-4-5-11/h2-3,6-8,11H,4-5,9H2,1H3,(H,17,18)(H,20,22)
• InChIKey: KJKQUTZGSCDIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1H-pyrazol-5-yl)-4-[(4-methoxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(5-cyclopropyl-2H-pyrazol-3-yl)-4-[(4-methoxyphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(3-cyclopropyl-1H-pyrazol-5-yl)-4-(4-methoxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.6019535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2199152
• LogD (pH = 7.4): 2.2175379
• Log P: 2.2201455
• 摩尔折射率: 85.3642 cm^3
• 极化性: 31.848045 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.68
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 5