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

• ChemBase编号: 693563
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CN)(C)C
• Canonical SMILES: NCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-17(2)7-14(21-16(23)9-19)13-10-20-22(15(13)8-17)12-5-3-11(18)4-6-12/h3-6,10,14H,7-9,19H2,1-2H3,(H,21,23)
• InChIKey: BXHFVCBJIPJBRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.243087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9304655
• LogD (pH = 7.4): 0.75284386
• Log P: 1.5622042
• 摩尔折射率: 87.15 cm^3
• 极化性: 33.71471 Å^3
• 极化表面积: 72.94 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: 2
• Log P: 2.86
• LOG S: -3.95
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3