2-(dimethyl-1,2-oxazol-4-yl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}pyrrolidine-1-carboxamide

• ChemBase编号: 834175
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1nc2n(n1)cccc2NC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C17H20N6O2/c1-10-15(11(2)25-21-10)14-7-5-8-22(14)17(24)19-13-6-4-9-23-16(13)18-12(3)20-23/h4,6,9,14H,5,7-8H2,1-3H3,(H,19,24)
• InChIKey: BWQHQMLXCGNPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}pyrrolidine-1-carboxamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.084868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3064883
• LogD (pH = 7.4): 2.3065841
• Log P: 2.306673
• 摩尔折射率: 105.7162 cm^3
• 极化性: 34.133408 Å^3
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.03
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 2