N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 646867
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(scc2c1CCCC2)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1scc2c1CCCC2)C
• InChI: InChI=1S/C17H23N3OS/c1-19(9-5-6-13-10-18-20(2)11-13)17(21)16-15-8-4-3-7-14(15)12-22-16/h10-12H,3-9H2,1-2H3
• InChIKey: BGLMBNSHQLDMQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.521833
• LogD (pH = 7.4): 3.5219355
• Log P: 3.521937
• 摩尔折射率: 102.1739 cm^3
• 极化性: 33.834843 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: 3.01
• LOG S: -4.09
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5