5-(propan-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 714140
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C14H19N5O2/c1-9(2)11-7-10(18-21-11)14(20)15-8-13-17-16-12-5-3-4-6-19(12)13/h7,9H,3-6,8H2,1-2H3,(H,15,20)
• InChIKey: SJZYUMQRXRXFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.258468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62166214
• LogD (pH = 7.4): 0.6220346
• Log P: 0.62204474
• 摩尔折射率: 79.1927 cm^3
• 极化性: 28.53471 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.68
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4