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

• ChemBase编号: 651007
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(ncc1)CCCNC(=O)C(c1ccc(cc1)C)N(C)C)C1CC1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCCn1nccc1C1CC1)C
• InChI: InChI=1S/C20H28N4O/c1-15-5-7-17(8-6-15)19(23(2)3)20(25)21-12-4-14-24-18(11-13-22-24)16-9-10-16/h5-8,11,13,16,19H,4,9-10,12,14H2,1-3H3,(H,21,25)
• InChIKey: IASGBORYAYRRSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.502095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5715409
• LogD (pH = 7.4): 2.1564107
• Log P: 2.4476082
• 摩尔折射率: 112.3916 cm^3
• 极化性: 38.83527 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8