N-cyclopentyl-2-[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]propanamide

• ChemBase编号: 612562
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(NC1CCCC1)C(N(Cc1cc(n2nccc2)ccc1)C)C
• Canonical SMILES: CN(C(C(=O)NC1CCCC1)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H26N4O/c1-15(19(24)21-17-8-3-4-9-17)22(2)14-16-7-5-10-18(13-16)23-12-6-11-20-23/h5-7,10-13,15,17H,3-4,8-9,14H2,1-2H3,(H,21,24)
• InChIKey: QGTPCDZAVGBMLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.386227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53465
• LogD (pH = 7.4): 2.2671154
• Log P: 2.818644
• 摩尔折射率: 96.673 cm^3
• 极化性: 37.835907 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: 3.01
• LOG S: -4.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6