N-(1-hydroxybutan-2-yl)-3-methyl-1-propyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 745991
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(C(=O)N(Cc2cscc2)C(CO)CC)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C(CO)CC)Cc1cscc1)C
• InChI: InChI=1S/C17H25N3O2S/c1-4-7-19-10-16(13(3)18-19)17(22)20(15(5-2)11-21)9-14-6-8-23-12-14/h6,8,10,12,15,21H,4-5,7,9,11H2,1-3H3
• InChIKey: XGJUFEKFAVJUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-3-methyl-1-propyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-3-methyl-1-propyl-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-3-methyl-1-propyl-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4635758
• LogD (pH = 7.4): 2.4637077
• Log P: 2.4637094
• 摩尔折射率: 104.6508 cm^3
• 极化性: 35.27165 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: 3.0
• LOG S: -4.21
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8