methyl({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 369582
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1nc(oc1)C(C)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C16H24N4O/c1-11(2)16-17-12(10-21-16)8-20(3)9-15-13-6-4-5-7-14(13)18-19-15/h10-11H,4-9H2,1-3H3,(H,18,19)
• InChIKey: JTIBRTFRMUSRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.42279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3805802
• LogD (pH = 7.4): 2.6268232
• Log P: 2.6310697
• 摩尔折射率: 83.7215 cm^3
• 极化性: 31.681917 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.39
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5