2-[5-(cyclopent-1-en-1-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 614681
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: n1c(nn(c1CC1=CCCC1)CC(=O)O)C1COCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1=CCCC1)C1COCC1
• InChI: InChI=1S/C14H19N3O3/c18-13(19)8-17-12(7-10-3-1-2-4-10)15-14(16-17)11-5-6-20-9-11/h3,11H,1-2,4-9H2,(H,18,19)
• InChIKey: MAOPQYGGTNKNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(cyclopent-1-en-1-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(cyclopent-1-en-1-ylmethyl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(cyclopent-1-en-1-ylmethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7783136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40206176
• LogD (pH = 7.4): -1.981447
• Log P: 1.3253111
• 摩尔折射率: 85.3072 cm^3
• 极化性: 27.836843 Å^3
• 极化表面积: 77.24 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.68
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5