N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 555723
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c(cc1C)C)CCCNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: Cc1cc(n(n1)CCCNC(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C19H28N4O/c1-14-9-6-7-10-17(14)18(22(4)5)19(24)20-11-8-12-23-16(3)13-15(2)21-23/h6-7,9-10,13,18H,8,11-12H2,1-5H3,(H,20,24)
• InChIKey: IZRXBDSWUWXRIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.569095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25284973
• LogD (pH = 7.4): 1.8518806
• Log P: 2.155209
• 摩尔折射率: 109.7897 cm^3
• 极化性: 37.644108 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7