N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 774740
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H21N3OS/c24-20(19-12-15-6-3-4-9-18(15)25-19)21-13-16-7-1-2-8-17(16)14-23-11-5-10-22-23/h1-2,5,7-8,10-12H,3-4,6,9,13-14H2,(H,21,24)
• InChIKey: SILVKFMGNKKQQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.620819
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.42182
• LogD (pH = 7.4): 4.4219418
• Log P: 4.4219437
• 摩尔折射率: 112.4719 cm^3
• 极化性: 37.894745 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 4.2
• LOG S: -5.35
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5