5-(3-acetylphenoxymethyl)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 401562
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N[C@H](C(C)C)CO
• Canonical SMILES: OC[C@@H](C(C)C)NC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)17(9-22)19-18(24)16-8-14(20-21-16)10-25-15-6-4-5-13(7-15)12(3)23/h4-8,11,17,22H,9-10H2,1-3H3,(H,19,24)(H,20,21)/t17-/m0/s1
• InChIKey: PHNDFSVYVSWNHI-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[(1R)-1-(hydroxymethyl)-2-methylpropyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.107426
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3959093
• LogD (pH = 7.4): 1.3877875
• Log P: 1.3960152
• 摩尔折射率: 94.4113 cm^3
• 极化性: 35.684307 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.09
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 8