2-(diethylamino)-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 537180
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CN(CC)CC)(C)C
• Canonical SMILES: CCN(CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CC
• InChI: InChI=1S/C21H29FN4O/c1-5-25(6-2)14-20(27)24-18-11-21(3,4)12-19-17(18)13-23-26(19)16-9-7-15(22)8-10-16/h7-10,13,18H,5-6,11-12,14H2,1-4H3,(H,24,27)
• InChIKey: YYMPJZBKUDGPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(diethylamino)-N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: N~2~,N~2~-diethyl-N~1~-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.45621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5815448
• LogD (pH = 7.4): 2.35008
• Log P: 3.0914485
• 摩尔折射率: 106.7165 cm^3
• 极化性: 41.074444 Å^3
• 极化表面积: 50.16 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: 4.46
• LOG S: -4.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3