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

• ChemBase编号: 588853
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCO)c1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)c1ccn[nH]1)Cc1sccc1C
• InChI: InChI=1S/C18H19N3O2S/c1-13-7-11-24-17(13)12-21(9-10-22)18(23)15-4-2-14(3-5-15)16-6-8-19-20-16/h2-8,11,22H,9-10,12H2,1H3,(H,19,20)
• InChIKey: ZLDIYMJDCJQOKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.776466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6031735
• LogD (pH = 7.4): 2.603303
• Log P: 2.6033225
• 摩尔折射率: 96.4669 cm^3
• 极化性: 37.050217 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.04
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6