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

• ChemBase编号: 754800
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCc1n(cnn1)CCCOC
• Canonical SMILES: COCCCn1cnnc1CNC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C16H22N4O2S/c1-22-8-4-7-20-11-18-19-15(20)10-17-16(21)14-9-12-5-2-3-6-13(12)23-14/h9,11H,2-8,10H2,1H3,(H,17,21)
• InChIKey: GENODJLNWYJLCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.500397
• LogD (pH = 7.4): 1.5005138
• Log P: 1.5005153
• 摩尔折射率: 92.2595 cm^3
• 极化性: 33.712666 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.29
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7