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

• ChemBase编号: 594828
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(c(n[nH]c1=O)c1cc(OC)ccc1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(=O)n1C1CCCC1
• InChI: InChI=1S/C14H17N3O2/c1-19-12-8-4-5-10(9-12)13-15-16-14(18)17(13)11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,16,18)
• InChIKey: MDLNTUZGSFZIAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.117828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.715013
• LogD (pH = 7.4): 2.7142544
• Log P: 2.7150228
• 摩尔折射率: 71.6092 cm^3
• 极化性: 27.345543 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 3.27
• LOG S: -3.88
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3