N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 675052
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N(C(CN(C)C)c1ccccc1)C
• Canonical SMILES: CN(CC(N(C(=O)Cn1[nH]c2c(c1=O)cccc2)C)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O2/c1-22(2)13-18(15-9-5-4-6-10-15)23(3)19(25)14-24-20(26)16-11-7-8-12-17(16)21-24/h4-12,18,21H,13-14H2,1-3H3
• InChIKey: DSTHYJRHLDQCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.054597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17444782
• LogD (pH = 7.4): 1.9463315
• Log P: 2.6568804
• 摩尔折射率: 103.6578 cm^3
• 极化性: 38.782063 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.5
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 6