N-[(4-chlorophenyl)methyl]-3-ethyl-N-(3-hydroxypropyl)-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 493523
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(Cc1ccc(Cl)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]nc(c1C)CC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-3-15-12(2)16(20-19-15)17(23)21(9-4-10-22)11-13-5-7-14(18)8-6-13/h5-8,22H,3-4,9-11H2,1-2H3,(H,19,20)
• InChIKey: LXPLKTIXWFVPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-3-ethyl-N-(3-hydroxypropyl)-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-5-ethyl-N-(3-hydroxypropyl)-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(4-chlorobenzyl)-3-ethyl-N-(3-hydroxypropyl)-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.690923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5390134
• LogD (pH = 7.4): 2.5391033
• Log P: 2.5391264
• 摩尔折射率: 93.3294 cm^3
• 极化性: 34.807137 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.14
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7