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

• ChemBase编号: 642449
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc2c1CC(C)CC2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-23(10-15-19-16(25-22-15)8-11(2)3)18(24)17-13-9-12(4)6-7-14(13)20-21-17/h11-12H,5-10H2,1-4H3,(H,20,21)
• InChIKey: IQUOOSQCHASEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.230629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9635408
• LogD (pH = 7.4): 2.9635777
• Log P: 2.9636414
• 摩尔折射率: 97.8069 cm^3
• 极化性: 35.85306 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6