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

• ChemBase编号: 693837
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: n1c(nn(c1CCc1nc(no1)c1cnccc1)CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCc1onc(n1)c1cccnc1)C1CC1
• InChI: InChI=1S/C16H16N6O3/c23-14(24)9-22-12(18-15(20-22)10-3-4-10)5-6-13-19-16(21-25-13)11-2-1-7-17-8-11/h1-2,7-8,10H,3-6,9H2,(H,23,24)
• InChIKey: KTVCOMQDMYFGQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1269884
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.15879819
• LogD (pH = 7.4): -1.4819208
• Log P: 1.2478173
• 摩尔折射率: 109.303 cm^3
• 极化性: 32.882812 Å^3
• 极化表面积: 119.82 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: 8
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.76
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 7