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

• ChemBase编号: 528663
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1cn(nc1)CC)(C)C
• Canonical SMILES: CCn1ncc(c1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C21H24FN5O/c1-4-26-13-14(11-23-26)20(28)25-18-9-21(2,3)10-19-17(18)12-24-27(19)16-7-5-6-15(22)8-16/h5-8,11-13,18H,4,9-10H2,1-3H3,(H,25,28)
• InChIKey: WJHVGTAEQMILSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.40041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1250877
• LogD (pH = 7.4): 3.125175
• Log P: 3.1251764
• 摩尔折射率: 118.1128 cm^3
• 极化性: 40.151085 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.83
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3