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

• ChemBase编号: 629991
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(scc2c1CCCC2)C(=O)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCCc1ccnn1C
• InChI: InChI=1S/C15H19N3OS/c1-18-12(7-9-17-18)6-8-16-15(19)14-13-5-3-2-4-11(13)10-20-14/h7,9-10H,2-6,8H2,1H3,(H,16,19)
• InChIKey: BFKGDMKJBQJRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.893984
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5448732
• LogD (pH = 7.4): 2.5449903
• Log P: 2.5449917
• 摩尔折射率: 92.6641 cm^3
• 极化性: 30.161911 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.35
• LOG S: -3.32
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4