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

• ChemBase编号: 667644
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(N(Cc1n[nH]c(c1)C1CC1)C)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1n[nH]c(c1)C1CC1)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H26N4O/c1-13-5-7-15(8-6-13)18(22(2)3)19(24)23(4)12-16-11-17(21-20-16)14-9-10-14/h5-8,11,14,18H,9-10,12H2,1-4H3,(H,20,21)
• InChIKey: PVUMCQBSAXDWGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58074224
• LogD (pH = 7.4): 2.1824284
• Log P: 2.4918728
• 摩尔折射率: 97.2083 cm^3
• 极化性: 36.98959 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.07
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6