N-ethyl-1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 714210
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1nn(c2c1cccc2)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H23N5O2/c1-5-23(11-15-19-16(25-21-15)10-12(2)3)18(24)17-13-8-6-7-9-14(13)22(4)20-17/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: NKJDYOUWBXEQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-ethyl-1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}indazole-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9987707
• LogD (pH = 7.4): 2.998771
• Log P: 2.998771
• 摩尔折射率: 107.4941 cm^3
• 极化性: 36.761013 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.75
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6