N-{[4-(aminomethyl)phenyl]methyl}-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 704301
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1(nccc1CCC(=O)NCc1ccc(cc1)CN)C
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)CCc1ccnn1C
• InChI: InChI=1S/C15H20N4O/c1-19-14(8-9-18-19)6-7-15(20)17-11-13-4-2-12(10-16)3-5-13/h2-5,8-9H,6-7,10-11,16H2,1H3,(H,17,20)
• InChIKey: UNRNAHPKCLABCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(aminomethyl)phenyl]methyl}-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-{[4-(aminomethyl)phenyl]methyl}-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[4-(aminomethyl)benzyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.522857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4734116
• LogD (pH = 7.4): -1.5331855
• Log P: 0.5144915
• 摩尔折射率: 90.7064 cm^3
• 极化性: 30.424522 Å^3
• 极化表面积: 72.94 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: -0.32
• LOG S: -2.22
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6