N-[(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 671305
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(nccc1)c1cc(CN2CC(CNC(=O)C3CCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCC1)NCC1CCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N4O/c25-20(18-5-2-6-18)21-13-17-8-11-23(15-17)14-16-4-1-7-19(12-16)24-10-3-9-22-24/h1,3-4,7,9-10,12,17-18H,2,5-6,8,11,13-15H2,(H,21,25)
• InChIKey: ABNHIEVDKGGSHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.832555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87875205
• LogD (pH = 7.4): 0.72356874
• Log P: 2.3124392
• 摩尔折射率: 99.9064 cm^3
• 极化性: 38.94614 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: 1.64
• LOG S: -3.07
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6