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

• ChemBase编号: 363244
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(nc(c(c1C)C)C)CCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCn1nc(c(c1C)C)C)N(C)C
• InChI: InChI=1S/C19H28N4O/c1-13-8-7-9-17(12-13)18(22(5)6)19(24)20-10-11-23-16(4)14(2)15(3)21-23/h7-9,12,18H,10-11H2,1-6H3,(H,20,24)
• InChIKey: UDQQXZFDFBSUNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.523429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74942064
• LogD (pH = 7.4): 2.3270488
• Log P: 2.608671
• 摩尔折射率: 109.9655 cm^3
• 极化性: 37.56512 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: 3.1
• LOG S: -4.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6