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

• ChemBase编号: 832441
• 分子式: C24H24FN7O
• 平均质量: 445.4920632
• 单一同位素质量: 445.20263664
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1ccc(Cn2nnnc2)cc1)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C24H24FN7O/c1-24(2)11-21(20-13-27-32(22(20)12-24)19-9-7-18(25)8-10-19)28-23(33)17-5-3-16(4-6-17)14-31-15-26-29-30-31/h3-10,13,15,21H,11-12,14H2,1-2H3,(H,28,33)
• InChIKey: SBNXLNHYEGBJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.31669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4443715
• LogD (pH = 7.4): 3.4444466
• Log P: 3.4444475
• 摩尔折射率: 136.55 cm^3
• 极化性: 46.15815 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.96
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5