N-({1-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 351787
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(ncc(c1)CN1CC(CNC(=O)C2CCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC1)NCC1CCN(C1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c25-20(18-5-4-6-18)21-11-16-9-10-23(13-16)14-17-12-22-24(15-17)19-7-2-1-3-8-19/h1-3,7-8,12,15-16,18H,4-6,9-11,13-14H2,(H,21,25)
• InChIKey: JGNISVQJOVECEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.583168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40260884
• LogD (pH = 7.4): 1.3693146
• Log P: 2.3124392
• 摩尔折射率: 99.9064 cm^3
• 极化性: 38.94643 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