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

• ChemBase编号: 818607
• 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(CCc1cn(nc1)C)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H23N3OS/c1-12-4-5-15-14(8-12)9-16(22-15)17(21)19(2)7-6-13-10-18-20(3)11-13/h9-12H,4-8H2,1-3H3
• InChIKey: XQCIGPGUVVRMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N,5-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-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): 3.4967246
• LogD (pH = 7.4): 3.4968255
• Log P: 3.4968266
• 摩尔折射率: 102.0596 cm^3
• 极化性: 33.838665 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.14
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4