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

• ChemBase编号: 455060
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nccc1)c1ccc(CN2CC(CNC(=O)C(C)(C)C)CC2)cc1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H28N4O/c1-20(2,3)19(25)21-13-17-9-12-23(15-17)14-16-5-7-18(8-6-16)24-11-4-10-22-24/h4-8,10-11,17H,9,12-15H2,1-3H3,(H,21,25)
• InChIKey: SOFDIUNXFSJHTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.035976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3394226
• LogD (pH = 7.4): 1.2281661
• Log P: 2.8876107
• 摩尔折射率: 101.6086 cm^3
• 极化性: 39.68051 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6