N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 787387
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CSc1oc(nn1)CC
• Canonical SMILES: CCc1nnc(o1)SCC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H29N5O2S/c1-5-21-26-27-22(30-21)31-14-20(29)25-18-7-6-8-19-17(18)13-24-28(19)16-11-9-15(10-12-16)23(2,3)4/h9-13,18H,5-8,14H2,1-4H3,(H,25,29)
• InChIKey: LSPHWOPSYIWBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.323559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7822897
• LogD (pH = 7.4): 3.7823691
• Log P: 3.7823706
• 摩尔折射率: 125.088 cm^3
• 极化性: 47.532585 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -7.08
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6