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

• ChemBase编号: 415757
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H34N4O2/c1-24(2,3)17-7-9-18(10-8-17)28-22-6-4-5-21(20(22)15-25-28)26-23(30)16-27-13-11-19(29)12-14-27/h7-10,15,19,21,29H,4-6,11-14,16H2,1-3H3,(H,26,30)
• InChIKey: IEXUPHZICUGSIS-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-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-hydroxy-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.760216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0236447
• LogD (pH = 7.4): 2.3720202
• Log P: 2.5111804
• 摩尔折射率: 120.3694 cm^3
• 极化性: 46.76435 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 3.07
• LOG S: -4.97
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5