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

• ChemBase编号: 856469
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(c2c(C(NC(=O)CN(CC)CC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CCN(CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CC
• InChI: InChI=1S/C22H32N4O/c1-6-25(7-2)15-21(27)24-18-12-22(4,5)13-20-17(18)14-23-26(20)19-11-9-8-10-16(19)3/h8-11,14,18H,6-7,12-13,15H2,1-5H3,(H,24,27)
• InChIKey: PMBVUZZROSQHAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95226353
• LogD (pH = 7.4): 2.7208037
• Log P: 3.462168
• 摩尔折射率: 111.5413 cm^3
• 极化性: 43.209835 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: 4.62
• LOG S: -4.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3