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

• ChemBase编号: 858991
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c12c(C(NC(=O)CN)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: NCC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O/c1-17(2)7-14(21-16(23)9-19)13-10-20-22(15(13)8-17)12-5-3-4-11(18)6-12/h3-6,10,14H,7-9,19H2,1-2H3,(H,21,23)
• InChIKey: KFPDVZLBUBDXHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.26612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.93046576
• LogD (pH = 7.4): 0.7528439
• Log P: 1.5622042
• 摩尔折射率: 87.15 cm^3
• 极化性: 33.71716 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