N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(naphthalen-2-yl)acetamide

• ChemBase编号: 4598
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: C1CC1c1cc([nH]n1)NC(=O)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(Nc1[nH]nc(c1)C1CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)
• InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(naphthalen-2-yl)acetamide
• IUPAC传统名: N-(5-cyclopropyl-2H-pyrazol-3-yl)-2-(naphthalen-2-yl)acetamide
• 别名: N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMIDE

登记号

• PubChem SID: 99443415; 160968030
• PubChem CID: 449087

理论计算性质

JChem

• Acid pKa: 12.9132595
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.338898
• LogD (pH = 7.4): 3.3394063
• Log P: 3.3394141
• 摩尔折射率: 87.0245 cm^3
• 极化性: 33.853695 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.8
• LOG S: -4.65
• 溶解度: 6.50e-03 g/l

详细说明

DrugBank - DB06944

Drug information: experimental