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

• ChemBase编号: 471073
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1n[nH]c2c1CCC2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H24FN5O/c1-22(2)10-18(25-21(29)20-15-7-4-8-17(15)26-27-20)16-12-24-28(19(16)11-22)14-6-3-5-13(23)9-14/h3,5-6,9,12,18H,4,7-8,10-11H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: GCUALAMDMFYBKB-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]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.009339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8022423
• LogD (pH = 7.4): 3.80232
• Log P: 3.8023221
• 摩尔折射率: 110.6889 cm^3
• 极化性: 41.19508 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 4.53
• LOG S: -7.59
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3