3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase编号: 795334
• 分子式: C23H28FN5O
• 平均质量: 409.4997232
• 单一同位素质量: 409.22778876
• SMILES: c12c(C(NC(=O)CCn3c(ncc3)CC)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: CCc1nccn1CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C23H28FN5O/c1-4-21-25-9-11-28(21)10-8-22(30)27-19-13-23(2,3)14-20-18(19)15-26-29(20)17-7-5-6-16(24)12-17/h5-7,9,11-12,15,19H,4,8,10,13-14H2,1-3H3,(H,27,30)
• InChIKey: ULKCBFMVZPXIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.785532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3326974
• LogD (pH = 7.4): 3.129787
• Log P: 3.3267283
• 摩尔折射率: 114.9077 cm^3
• 极化性: 44.044575 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -7.16
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5