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

• ChemBase编号: 487571
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C25H29N3O2S/c1-16(29)23-12-17(15-31-23)13-24(30)27-21-6-5-7-22-20(21)14-26-28(22)19-10-8-18(9-11-19)25(2,3)4/h8-12,14-15,21H,5-7,13H2,1-4H3,(H,27,30)
• InChIKey: DFDBLVYTDLUIKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.552732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.60641
• LogD (pH = 7.4): 4.6064897
• Log P: 4.606491
• 摩尔折射率: 125.2307 cm^3
• 极化性: 48.128445 Å^3
• 极化表面积: 63.99 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: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -7.33
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6