N,1-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 464996
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)c1nn(c2c1CCCC2)C)C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)9-15-18-14(20-24-15)10-21(3)17(23)16-12-7-5-6-8-13(12)22(4)19-16/h11H,5-10H2,1-4H3
• InChIKey: CJXCDEJVHIJTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,1-dimethyl-4,5,6,7-tetrahydro-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): 2.6530323
• LogD (pH = 7.4): 2.6530352
• Log P: 2.6530352
• 摩尔折射率: 103.9315 cm^3
• 极化性: 33.946053 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.0
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5