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

• ChemBase编号: 329461
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C25H37N5O/c1-5-28-13-15-29(16-14-28)18-24(31)27-22-7-6-8-23-21(22)17-26-30(23)20-11-9-19(10-12-20)25(2,3)4/h9-12,17,22H,5-8,13-16,18H2,1-4H3,(H,27,31)
• InChIKey: BVASEXUJNYQHIP-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-ethylpiperazin-1-yl)acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-ethyl-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.903408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0464646
• LogD (pH = 7.4): 2.7929852
• Log P: 3.3970482
• 摩尔折射率: 127.4438 cm^3
• 极化性: 49.529736 Å^3
• 极化表面积: 53.4 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: 3.6
• LOG S: -4.07
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5