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

• ChemBase编号: 527509
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-5-4-6-14(9-12)19-21-17(27-24-19)11-25(3)20(26)18-15-10-13(2)7-8-16(15)22-23-18/h4-6,9,13H,7-8,10-11H2,1-3H3,(H,22,23)
• InChIKey: ZHQGUIXFJRRJAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.24329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.579763
• LogD (pH = 7.4): 3.579802
• Log P: 3.579864
• 摩尔折射率: 115.1097 cm^3
• 极化性: 38.73388 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.52
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4