N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-(2-methylphenyl)acetamide

• ChemBase编号: 545976
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(Cc1ccccc1C)NCC1CCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H26N4O/c1-15-5-3-4-6-18(15)9-19(24)20-10-16-7-8-23(13-16)14-17-11-21-22(2)12-17/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H,20,24)
• InChIKey: JCGHUIYAIKPBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(2-methylphenyl)-N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-(2-methylphenyl)-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.757798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94826394
• LogD (pH = 7.4): 0.82297117
• Log P: 1.7778771
• 摩尔折射率: 108.211 cm^3
• 极化性: 36.991028 Å^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.27