2-{cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 632318
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(cn(nc1)C)CN(C1CC1)CC(=O)NC(c1ccc(cc1)C)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H26N4O/c1-14-4-6-17(7-5-14)15(2)21-19(24)13-23(18-8-9-18)12-16-10-20-22(3)11-16/h4-7,10-11,15,18H,8-9,12-13H2,1-3H3,(H,21,24)
• InChIKey: UUGUTOINELINDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-{cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-{cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.4209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2670655
• LogD (pH = 7.4): 2.2992604
• Log P: 2.3572536
• 摩尔折射率: 107.5914 cm^3
• 极化性: 36.98942 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: 2.33
• LOG S: -3.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7