N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 830499
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(nc([nH]n1)CNC(=O)c1scc2c1CCCC2)c1nccnc1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C16H16N6OS/c23-16(14-11-4-2-1-3-10(11)9-24-14)19-8-13-20-15(22-21-13)12-7-17-5-6-18-12/h5-7,9H,1-4,8H2,(H,19,23)(H,20,21,22)
• InChIKey: BLSRUEDOMPPFFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.097973
• LogD (pH = 7.4): 2.0426562
• Log P: 2.0987294
• 摩尔折射率: 101.9316 cm^3
• 极化性: 34.203354 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.69
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4