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

• ChemBase编号: 322539
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c12c(C(NC(=O)Cc3cn(cc3)C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)Cc1ccn(c1)C
• InChI: InChI=1S/C22H25FN4O/c1-22(2)11-19(25-21(28)9-15-7-8-26(3)14-15)18-13-24-27(20(18)12-22)17-6-4-5-16(23)10-17/h4-8,10,13-14,19H,9,11-12H2,1-3H3,(H,25,28)
• InChIKey: YOAQVUDOUFSMFC-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]-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.858512
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6241584
• LogD (pH = 7.4): 3.624233
• Log P: 3.6242342
• 摩尔折射率: 108.1677 cm^3
• 极化性: 41.245102 Å^3
• 极化表面积: 51.85 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: 1
• Log P: 3.97
• LOG S: -6.79
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4