N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]oxane-4-carboxamide

• ChemBase编号: 404958
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H31N3O2/c1-23(2,3)17-7-9-18(10-8-17)26-21-6-4-5-20(19(21)15-24-26)25-22(27)16-11-13-28-14-12-16/h7-10,15-16,20H,4-6,11-14H2,1-3H3,(H,25,27)
• InChIKey: JGTOVEPGJSUBDM-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]oxane-4-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.143454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.722547
• LogD (pH = 7.4): 3.722627
• Log P: 3.7226279
• 摩尔折射率: 111.9668 cm^3
• 极化性: 43.468758 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.77
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4