N-methyl-5-(oxolan-2-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 375447
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-22(13-15-12-21-23(14-15)16-6-3-2-4-7-16)20(24)19-10-9-18(26-19)17-8-5-11-25-17/h2-4,6-7,9-10,12,14,17H,5,8,11,13H2,1H3
• InChIKey: DMPDLEAARFQPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(oxolan-2-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(oxolan-2-yl)-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4681606
• LogD (pH = 7.4): 3.4681916
• Log P: 3.4681919
• 摩尔折射率: 103.3564 cm^3
• 极化性: 39.50712 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.39
• LOG S: -3.92
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5