5-(methoxymethyl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 671870
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H19N3O2S/c1-20(18(22)17-8-7-16(24-17)13-23-2)12-14-5-3-6-15(11-14)21-10-4-9-19-21/h3-11H,12-13H2,1-2H3
• InChIKey: UBXSPGCWKGMCPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0025702
• LogD (pH = 7.4): 3.0026267
• Log P: 3.0026274
• 摩尔折射率: 96.1452 cm^3
• 极化性: 36.552876 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.17
• LOG S: -3.54
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6