N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 429404
• 分子式: C25H26FN5O2
• 平均质量: 447.5046432
• 单一同位素质量: 447.20705332
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1cc(N2C(=O)NCC2)ccc1)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C25H26FN5O2/c1-25(2)13-21(20-15-28-31(22(20)14-25)19-8-4-6-17(26)12-19)29-23(32)16-5-3-7-18(11-16)30-10-9-27-24(30)33/h3-8,11-12,15,21H,9-10,13-14H2,1-2H3,(H,27,33)(H,29,32)
• InChIKey: VXZUHFQKZZNBPB-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-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.56225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1608148
• LogD (pH = 7.4): 3.1608896
• Log P: 3.1608906
• 摩尔折射率: 124.0441 cm^3
• 极化性: 46.863396 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 3.89
• LOG S: -7.67
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4