3-(4-methoxyphenyl)-N-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 478720
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N(Cc1sc(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H19N3O2S/c1-12-4-9-15(24-12)11-21(2)18(22)17-10-16(19-20-17)13-5-7-14(23-3)8-6-13/h4-10H,11H2,1-3H3,(H,19,20)
• InChIKey: NEQRXIIAGMPLRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.429007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6539717
• LogD (pH = 7.4): 3.6500986
• Log P: 3.6540432
• 摩尔折射率: 96.2809 cm^3
• 极化性: 37.124023 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.37
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5