2-{3-cyclopentyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 335066
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1(nc(nc1COCC1OCCC1)C1CCCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1nc(nc1COCC1CCCO1)C1CCCC1
• InChI: InChI=1S/C20H25N3O4/c24-20(25)16-9-3-4-10-17(16)23-18(13-26-12-15-8-5-11-27-15)21-19(22-23)14-6-1-2-7-14/h3-4,9-10,14-15H,1-2,5-8,11-13H2,(H,24,25)
• InChIKey: OIGSVXRAWWJKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC传统名: 2-{3-cyclopentyl-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazol-1-yl}benzoic acid
• 别名: 2-{3-cyclopentyl-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.1222268
• LogD (pH = 7.4): -0.2017563
• Log P: 3.259662
• 摩尔折射率: 101.2244 cm^3
• 极化性: 38.97596 Å^3
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.3511958
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 3.02
• LOG S: -4.49
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6