N-[2-(4-chlorophenyl)-2-hydroxypropyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 691342
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(c1ccc(cc1)Cl)(O)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCC(c1ccc(cc1)Cl)(O)C
• InChI: InChI=1S/C17H22ClN3O2/c1-4-5-14-10-15(21(3)20-14)16(22)19-11-17(2,23)12-6-8-13(18)9-7-12/h6-10,23H,4-5,11H2,1-3H3,(H,19,22)
• InChIKey: WVPZDMZRPCQNIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6505651
• LogD (pH = 7.4): 2.6506562
• Log P: 2.6506577
• 摩尔折射率: 102.6515 cm^3
• 极化性: 34.80087 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6