2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 508039
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: n1(nc(c(c1C)C)C)CCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCn1nc(c(c1C)C)C)N(C)C
• InChI: InChI=1S/C18H25FN4O/c1-12-13(2)21-23(14(12)3)10-9-20-18(24)17(22(4)5)15-7-6-8-16(19)11-15/h6-8,11,17H,9-10H2,1-5H3,(H,20,24)
• InChIKey: XGBZTGHIUGXPKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.680444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81666136
• LogD (pH = 7.4): 2.117337
• Log P: 2.2379513
• 摩尔折射率: 105.1407 cm^3
• 极化性: 35.457947 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6