2,3,5,6-tetramethyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide

• ChemBase编号: 453589
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H27N3O/c1-12-11-13(2)15(4)19(14(12)3)20(24)21-10-9-18-16-7-5-6-8-17(16)22-23-18/h11H,5-10H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: ANIKNSPSGFBCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide
• 别名: 2,3,5,6-tetramethyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.550432
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.435155
• LogD (pH = 7.4): 4.4360247
• Log P: 4.436036
• 摩尔折射率: 100.2992 cm^3
• 极化性: 36.780735 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.31
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4