N-[3-(dimethylamino)-1-phenylpropyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 411623
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(CCN(C)C)c1ccccc1
• Canonical SMILES: CN(CCC(c1ccccc1)NC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C19H28N4O/c1-14(2)17-13-18(23(5)21-17)19(24)20-16(11-12-22(3)4)15-9-7-6-8-10-15/h6-10,13-14,16H,11-12H2,1-5H3,(H,20,24)
• InChIKey: DRMXXDAHIVKTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-1-phenylpropyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-1-phenylpropyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[3-(dimethylamino)-1-phenylpropyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.50914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60766065
• LogD (pH = 7.4): 0.94484574
• Log P: 2.63316
• 摩尔折射率: 109.7742 cm^3
• 极化性: 37.50905 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: 2.09
• LOG S: -3.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7