5-(2-methoxyphenoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 794791
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCc1sc(cc1)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C18H19N3O3S/c1-12-7-8-14(25-12)10-19-18(22)15-9-13(20-21-15)11-24-17-6-4-3-5-16(17)23-2/h3-9H,10-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: OJCRBYRUCVBFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.107769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3498378
• LogD (pH = 7.4): 3.3417222
• Log P: 3.3499434
• 摩尔折射率: 97.3238 cm^3
• 极化性: 36.48761 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 3.37
• LOG S: -5.99
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6