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

• ChemBase编号: 564361
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cnn(c1)c1ccccc1OC)Cc1ccc(s1)C
• InChI: InChI=1S/C19H21N3O3S/c1-14-7-8-16(26-14)13-21(9-10-23)19(24)15-11-20-22(12-15)17-5-3-4-6-18(17)25-2/h3-8,11-12,23H,9-10,13H2,1-2H3
• InChIKey: WQOHTIWLQPPQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-(2-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-(2-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]pyrazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-(2-methoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7924936
• LogD (pH = 7.4): 2.7924986
• Log P: 2.7924988
• 摩尔折射率: 102.6058 cm^3
• 极化性: 38.926765 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7