N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-3-enamide

• ChemBase编号: 388924
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1(c2c(C(NC(=O)CC=C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C20H25N3O/c1-5-8-19(24)22-16-11-20(3,4)12-18-15(16)13-21-23(18)17-10-7-6-9-14(17)2/h5-7,9-10,13,16H,1,8,11-12H2,2-4H3,(H,22,24)
• InChIKey: CNHWIUKGNFZDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-3-enamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-butenamide

理论计算性质

JChem

• Acid pKa: 15.586206
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6980946
• LogD (pH = 7.4): 3.698169
• Log P: 3.69817
• 摩尔折射率: 97.8871 cm^3
• 极化性: 37.75922 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.39
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4