N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 574323
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C17H22N6O2/c1-4-12-7-14(25-22-12)9-19-17(24)15-8-13(20-21-15)10-23-6-5-18-16(23)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: JSILGUPEGPLLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.617195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7331072
• LogD (pH = 7.4): 1.5316526
• Log P: 1.5686103
• 摩尔折射率: 94.4827 cm^3
• 极化性: 34.669456 Å^3
• 极化表面积: 101.63 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: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -5.3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5