3-(3-hydroxy-3-methylbutyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

• ChemBase编号: 378915
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c([nH]nc2)CCC(NC(=O)c2cc(CCC(O)(C)C)ccc2)C1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H25N3O2/c1-19(2,24)9-8-13-4-3-5-14(10-13)18(23)21-16-6-7-17-15(11-16)12-20-22-17/h3-5,10,12,16,24H,6-9,11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: UJRXZDYJMROMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.309406
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3361154
• LogD (pH = 7.4): 2.3362281
• Log P: 2.3362303
• 摩尔折射率: 95.9293 cm^3
• 极化性: 35.945206 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.42
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5