N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 730981
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)c1ncn[nH]1
• Canonical SMILES: CCNC(=O)c1c(sc2c1CCCC2)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C14H17N5O2S/c1-2-15-12(20)10-8-5-3-4-6-9(8)22-14(10)18-13(21)11-16-7-17-19-11/h7H,2-6H2,1H3,(H,15,20)(H,18,21)(H,16,17,19)
• InChIKey: NSNKFHFJKVUFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{3-[(ethylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.865305
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.521445
• LogD (pH = 7.4): 1.3896164
• Log P: 2.6725957
• 摩尔折射率: 86.3399 cm^3
• 极化性: 30.661707 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.52
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4