2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 461478
• 分子式: C12H13ClN4O3
• 平均质量: 296.70962
• 单一同位素质量: 296.06761798
• SMILES: n1c(nn(c1CCc1cc(no1)Cl)CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCc1onc(c1)Cl)C1CC1
• InChI: InChI=1S/C12H13ClN4O3/c13-9-5-8(20-16-9)3-4-10-14-12(7-1-2-7)15-17(10)6-11(18)19/h5,7H,1-4,6H2,(H,18,19)
• InChIKey: QSPHDLAZLCVARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[2-(3-chloroisoxazol-5-yl)ethyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6576297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.027111148
• LogD (pH = 7.4): -1.4651988
• Log P: 1.7064186
• 摩尔折射率: 83.3469 cm^3
• 极化性: 26.463488 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.2
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6