N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 381932
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C16H21N5O3/c1-10-6-12(24-20-10)7-11-8-23-9-13(11)17-16(22)15-19-18-14-4-2-3-5-21(14)15/h6,11,13H,2-5,7-9H2,1H3,(H,17,22)/t11-,13+/m1/s1
• InChIKey: NAJISUOGBQOFDK-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.885252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41664705
• LogD (pH = 7.4): -0.41657263
• Log P: -0.4165704
• 摩尔折射率: 88.3025 cm^3
• 极化性: 32.219753 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.7
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4