1-benzyl-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 573928
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCO)cn(nc1)Cc1ccccc1
• Canonical SMILES: OCCN(C(=O)c1cnn(c1)Cc1ccccc1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H21N3O2S/c1-15-7-8-18(25-15)14-21(9-10-23)19(24)17-11-20-22(13-17)12-16-5-3-2-4-6-16/h2-8,11,13,23H,9-10,12,14H2,1H3
• InChIKey: YPGLXAKCZFKNMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.016673
• LogD (pH = 7.4): 3.0166845
• Log P: 3.0166848
• 摩尔折射率: 111.2969 cm^3
• 极化性: 37.48753 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.36
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7