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

• ChemBase编号: 438988
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: n1c(nn(c1COCC1OCCC1)CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cn1nc(nc1COCC1CCCO1)C1CC1
• InChI: InChI=1S/C13H19N3O4/c17-12(18)6-16-11(14-13(15-16)9-3-4-9)8-19-7-10-2-1-5-20-10/h9-10H,1-8H2,(H,17,18)
• InChIKey: IUMRPRIHVGVQAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4085195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3619784
• LogD (pH = 7.4): -2.7242088
• Log P: 0.72220165
• 摩尔折射率: 81.3925 cm^3
• 极化性: 27.000921 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -0.38
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 7