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

• ChemBase编号: 385294
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)C1=CCCC1)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)C1=CCCC1
• InChI: InChI=1S/C21H24FN3O/c1-21(2)11-18(24-20(26)14-6-3-4-7-14)17-13-23-25(19(17)12-21)16-9-5-8-15(22)10-16/h5-6,8-10,13,18H,3-4,7,11-12H2,1-2H3,(H,24,26)
• InChIKey: SNBVDJBSQKTOCD-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]cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]cyclopent-1-ene-1-carboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.797876
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0055785
• LogD (pH = 7.4): 4.0056543
• Log P: 4.0056553
• 摩尔折射率: 101.2674 cm^3
• 极化性: 38.579975 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.8
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3