N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 399228
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(C(=O)NC(Cc2ccc(N(C)C)cc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(Cc1ccc(cc1)N(C)C)C)C
• InChI: InChI=1S/C19H28N4O/c1-6-11-23-13-18(15(3)21-23)19(24)20-14(2)12-16-7-9-17(10-8-16)22(4)5/h7-10,13-14H,6,11-12H2,1-5H3,(H,20,24)
• InChIKey: JNQXJSCNYXFDDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]-1-methylethyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.602751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9228334
• LogD (pH = 7.4): 3.022446
• Log P: 3.023876
• 摩尔折射率: 111.0156 cm^3
• 极化性: 37.119823 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: 2
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7