4-cyclopentyl-3-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 772690
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1(c(n[nH]c1=O)c1cc(c(cc1)O)OC)C1CCCC1
• Canonical SMILES: COc1cc(ccc1O)c1n[nH]c(=O)n1C1CCCC1
• InChI: InChI=1S/C14H17N3O3/c1-20-12-8-9(6-7-11(12)18)13-15-16-14(19)17(13)10-4-2-3-5-10/h6-8,10,18H,2-5H2,1H3,(H,16,19)
• InChIKey: NQWORDYDCQPBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-(4-hydroxy-3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-cyclopentyl-5-(4-hydroxy-3-methoxyphenyl)-2H-1,2,4-triazol-3-one
• 别名: 4-cyclopentyl-5-(4-hydroxy-3-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Log P: 2.4114573
• 摩尔折射率: 73.5901 cm^3
• 极化性: 27.97977 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.469851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4114118
• LogD (pH = 7.4): 2.4078522

Provided by Chembridge

• Log P: 2.53
• LOG S: -3.37
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2