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

• ChemBase编号: 453118
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1(c(c(cn1)C(NC(=O)CN)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: NCC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C18H20N4O/c1-12(21-18(23)10-19)16-11-20-22(13(16)2)17-9-5-7-14-6-3-4-8-15(14)17/h3-9,11-12H,10,19H2,1-2H3,(H,21,23)
• InChIKey: KCFVBCSGFQAOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-amino-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-amino-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.13

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.35717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8075348
• LogD (pH = 7.4): 0.8757992
• Log P: 1.6851627
• 摩尔折射率: 91.7153 cm^3
• 极化性: 36.824886 Å^3
• 极化表面积: 72.94 Å^2