2-(diethylamino)-N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 359678
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: n1(c2c(cn1)C(NC(=O)CN(CC)CC)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CCN(CC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F)CC
• InChI: InChI=1S/C19H24F2N4O/c1-3-24(4-2)12-19(26)23-17-6-5-7-18-16(17)11-22-25(18)15-9-13(20)8-14(21)10-15/h8-11,17H,3-7,12H2,1-2H3,(H,23,26)
• InChIKey: BVCNTNXMEHBMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(diethylamino)-N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: N~1~-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N~2~,N~2~-diethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.720415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13718228
• LogD (pH = 7.4): 1.9056923
• Log P: 2.6470842
• 摩尔折射率: 97.9092 cm^3
• 极化性: 37.08821 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3