N-cyclopropyl-N-[(4-hydroxyphenyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 613193
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(cc2)O)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N(C1CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H23N3O2/c1-3-4-14-11-17(20(2)19-14)18(23)21(15-7-8-15)12-13-5-9-16(22)10-6-13/h5-6,9-11,15,22H,3-4,7-8,12H2,1-2H3
• InChIKey: QYJPYQGJRGTJKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.7785406
• Log P: 2.7820463
• 摩尔折射率: 101.3348 cm^3
• 极化性: 34.015923 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.48884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.781914

Provided by Chembridge

• Log P: 1.11
• LOG S: -1.85
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1