2-(2H-1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(dimethylamino)acetamide

• ChemBase编号: 629023
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C(c1cc2c(OCO2)cc1)N(C)C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCO2)C(=O)NCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H24N4O3/c1-11-14(12(2)21-20-11)7-8-19-18(23)17(22(3)4)13-5-6-15-16(9-13)25-10-24-15/h5-6,9,17H,7-8,10H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: XTFDLSMFLGHYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(dimethylamino)acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(dimethylamino)acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.73209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13533029
• LogD (pH = 7.4): 1.1706187
• Log P: 1.2927989
• 摩尔折射率: 95.7126 cm^3
• 极化性: 36.50962 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6