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

• ChemBase编号: 649795
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCCO)c(nn(c1)CCC)C
• Canonical SMILES: OCCCN(C(=O)c1cn(nc1C)CCC)Cc1ccc(s1)C
• InChI: InChI=1S/C17H25N3O2S/c1-4-8-20-12-16(14(3)18-20)17(22)19(9-5-10-21)11-15-7-6-13(2)23-15/h6-7,12,21H,4-5,8-11H2,1-3H3
• InChIKey: OVTKXMWYOYZNII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3627381
• LogD (pH = 7.4): 2.3628702
• Log P: 2.362872
• 摩尔折射率: 105.4138 cm^3
• 极化性: 35.19599 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.18
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8