5-methyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 715798
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cc2c(s1)CCC(C2)C
• InChI: InChI=1S/C17H23N3OS/c1-3-6-20-11-13(10-19-20)9-18-17(21)16-8-14-7-12(2)4-5-15(14)22-16/h8,10-12H,3-7,9H2,1-2H3,(H,18,21)
• InChIKey: AFPRKHFSOYHALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: 5-methyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.519758
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8637447
• LogD (pH = 7.4): 3.863819
• Log P: 3.8638198
• 摩尔折射率: 101.6805 cm^3
• 极化性: 33.836784 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.91
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5