3-ethyl-1-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea

• ChemBase编号: 706095
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)NCC)(C)C
• Canonical SMILES: CCNC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-4-20-17(24)22-15-9-18(2,3)10-16-14(15)11-21-23(16)13-7-5-12(19)6-8-13/h5-8,11,15H,4,9-10H2,1-3H3,(H2,20,22,24)
• InChIKey: XXVGHIZHQKDREC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283906
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7331967
• LogD (pH = 7.4): 2.7332716
• Log P: 2.7332726
• 摩尔折射率: 92.1123 cm^3
• 极化性: 35.168186 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.42
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3