2,2-dimethyl-N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase编号: 390598
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CNC(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-20(2,3)19(25)21-11-15-9-10-24(13-15)14-17-12-22-23-18(17)16-7-5-4-6-8-16/h4-8,12,15H,9-11,13-14H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: DCWVVKHDIDOJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• 别名: 2,2-dimethyl-N-({1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.456939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.02180194
• LogD (pH = 7.4): 1.6055466
• Log P: 3.139052
• 摩尔折射率: 101.6985 cm^3
• 极化性: 40.37641 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.05
• LOG S: -3.43
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6