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

• ChemBase编号: 324557
• 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)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1cc2c(s1)CCC(C2)C)CCn1cccn1
• InChI: InChI=1S/C17H23N3OS/c1-3-19(9-10-20-8-4-7-18-20)17(21)16-12-14-11-13(2)5-6-15(14)22-16/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3
• InChIKey: VGKKOVQVWSPVAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6420887
• LogD (pH = 7.4): 3.6422195
• Log P: 3.6422212
• 摩尔折射率: 101.5296 cm^3
• 极化性: 33.919407 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.72
• LOG S: -4.69
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5