2-(5-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 824378
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)c1c2c(nc(c1)C1CC1)onc2C
• Canonical SMILES: CSCCc1nn(c(n1)c1cc(nc2c1c(C)no2)C1CC1)CC(=O)O
• InChI: InChI=1S/C17H19N5O3S/c1-9-15-11(7-12(10-3-4-10)18-17(15)25-21-9)16-19-13(5-6-26-2)20-22(16)8-14(23)24/h7,10H,3-6,8H2,1-2H3,(H,23,24)
• InChIKey: CADADVHHPBRQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (5-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl)acetic acid
• 别名: {5-(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.352054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3536992
• LogD (pH = 7.4): -0.40891376
• Log P: 2.5304506
• 摩尔折射率: 119.1749 cm^3
• 极化性: 37.705498 Å^3
• 极化表面积: 106.93 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: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.34
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 7