N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 553892
• 分子式: C21H23N7O3
• 平均质量: 421.45242
• 单一同位素质量: 421.18623763
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C(C)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CC(N(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H23N7O3/c1-15(2)27(11-16-9-23-26(3)10-16)21(29)20-8-19(31-25-20)12-30-18-6-4-17(5-7-18)28-14-22-13-24-28/h4-10,13-15H,11-12H2,1-3H3
• InChIKey: PUSLJYALRPVTQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8332738
• LogD (pH = 7.4): 1.8334497
• Log P: 1.833452
• 摩尔折射率: 127.1723 cm^3
• 极化性: 43.022316 Å^3
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.67
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 7