N-methyl-5-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 859568
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)C(C)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H22N4O2/c1-10(2)15-8-13(19-22-15)16(21)20(3)9-14-11-6-4-5-7-12(11)17-18-14/h8,10H,4-7,9H2,1-3H3,(H,17,18)
• InChIKey: GAXDKHOJPWOQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4350555
• LogD (pH = 7.4): 2.435166
• Log P: 2.4351673
• 摩尔折射率: 85.4366 cm^3
• 极化性: 31.200108 Å^3
• 极化表面积: 75.02 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: 1.7
• LOG S: -4.18
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3