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

• ChemBase编号: 517554
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)c2c(sc1)CCCC2
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C16H21N3OS/c1-18(8-7-12-9-17-19(2)10-12)16(20)14-11-21-15-6-4-3-5-13(14)15/h9-11H,3-8H2,1-2H3
• InChIKey: FJTRORILVROKKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0772662
• LogD (pH = 7.4): 3.0773668
• Log P: 3.0773683
• 摩尔折射率: 97.7269 cm^3
• 极化性: 31.995699 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: 2.38
• LOG S: -3.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4