3-amino-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 837034
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)CCN)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: NCCC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C19H22N4O/c1-13(22-19(24)10-11-20)17-12-21-23(14(17)2)18-9-5-7-15-6-3-4-8-16(15)18/h3-9,12-13H,10-11,20H2,1-2H3,(H,22,24)
• InChIKey: IZNUXKTYLLJOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-amino-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}propanamide
• 别名: 3-amino-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.684287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0120194
• LogD (pH = 7.4): 0.2106297
• Log P: 1.9221754
• 摩尔折射率: 96.4147 cm^3
• 极化性: 38.671593 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.35
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5