N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 597223
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1n(c2c(c1CNC(=O)C1ON=C(C1)C(C)C)cc(cc2)C)C
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C17H22N4O2/c1-10(2)13-8-16(23-20-13)17(22)18-9-14-12-7-11(3)5-6-15(12)21(4)19-14/h5-7,10,16H,8-9H2,1-4H3,(H,18,22)
• InChIKey: DXQKSZYQCDSHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-3-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-isopropyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.243077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5418727
• LogD (pH = 7.4): 2.5482788
• Log P: 2.5483615
• 摩尔折射率: 98.752 cm^3
• 极化性: 34.789772 Å^3
• 极化表面积: 68.51 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.61
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 4