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

• ChemBase编号: 578482
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: n1n(cc(c1)Cl)CCCNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCCn1ncc(c1)Cl)C
• InChI: InChI=1S/C17H23ClN4O/c1-13-5-7-14(8-6-13)16(21(2)3)17(23)19-9-4-10-22-12-15(18)11-20-22/h5-8,11-12,16H,4,9-10H2,1-3H3,(H,19,23)
• InChIKey: IYEYQBVNJVKULB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55252767
• LogD (pH = 7.4): 2.1371279
• Log P: 2.4283223
• 摩尔折射率: 104.8533 cm^3
• 极化性: 36.01371 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: 2.88
• LOG S: -4.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7