N-[2-hydroxy-2-(4-methoxyphenyl)propyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 315454
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC(c1ccc(cc1)OC)(O)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC(c1ccc(cc1)OC)(O)C
• InChI: InChI=1S/C18H25N3O3/c1-5-10-21-13(2)16(11-20-21)17(22)19-12-18(3,23)14-6-8-15(24-4)9-7-14/h6-9,11,23H,5,10,12H2,1-4H3,(H,19,22)
• InChIKey: YTSGNJVDMRFVAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.521664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7713131
• LogD (pH = 7.4): 1.7713566
• Log P: 1.7713575
• 摩尔折射率: 105.0353 cm^3
• 极化性: 35.44279 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.49
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7