3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 519012
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)CCc1c(C)n[nH]c1C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H23N3O2S/c1-11-4-5-14(22-11)10-19(8-9-20)16(21)7-6-15-12(2)17-18-13(15)3/h4-5,20H,6-10H2,1-3H3,(H,17,18)
• InChIKey: WWYADVYAAGXYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.0428095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9207743
• LogD (pH = 7.4): 1.9241577
• Log P: 1.924201
• 摩尔折射率: 89.8619 cm^3
• 极化性: 33.56669 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.23
• LOG S: -3.45
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7