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

• ChemBase编号: 793004
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C(c1c(C)cccc1)N(C)C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H28N4O/c1-13-9-6-7-10-16(13)18(23(4)5)19(24)20-12-8-11-17-14(2)21-22-15(17)3/h6-7,9-10,18H,8,11-12H2,1-5H3,(H,20,24)(H,21,22)
• InChIKey: AWPMJCWMLPEOAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7248102
• LogD (pH = 7.4): 2.3242218
• Log P: 2.6275556
• 摩尔折射率: 99.5879 cm^3
• 极化性: 37.642887 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.1
• LOG S: -4.24
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7