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

• ChemBase编号: 326043
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H19N3OS/c23-19(18-12-15-4-1-2-5-17(15)24-18)20-13-14-6-8-16(9-7-14)22-11-3-10-21-22/h3,6-12H,1-2,4-5,13H2,(H,20,23)
• InChIKey: QXZMRNFCDYNLJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.669884
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3553715
• LogD (pH = 7.4): 4.355428
• Log P: 4.3554287
• 摩尔折射率: 97.3176 cm^3
• 极化性: 36.80712 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: 4.37
• LOG S: -5.39
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4