5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 565522
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(noc2CCN(C(=O)c2c(n[nH]c2)C2CCCCC2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H23N5O3/c1-19-17(24)16-13-10-23(8-7-14(13)26-22-16)18(25)12-9-20-21-15(12)11-5-3-2-4-6-11/h9,11H,2-8,10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: LZGSGKJTHBNPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-methyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-N-methyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.119342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1005572
• LogD (pH = 7.4): 1.1005853
• Log P: 1.100668
• 摩尔折射率: 97.3661 cm^3
• 极化性: 35.366524 Å^3
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.0
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 3