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

• ChemBase编号: 347183
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12c(C(NC(=O)CCn3nccc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CCn1cccn1
• InChI: InChI=1S/C21H24FN5O/c1-21(2)12-18(25-20(28)7-10-26-9-4-8-23-26)17-14-24-27(19(17)13-21)16-6-3-5-15(22)11-16/h3-6,8-9,11,14,18H,7,10,12-13H2,1-2H3,(H,25,28)
• InChIKey: LHEZIKUULLAGLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.825571
• LogD (pH = 7.4): 2.825779
• Log P: 2.8257818
• 摩尔折射率: 116.892 cm^3
• 极化性: 40.438057 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.09
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5