N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 851806
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(nc2c(s1)CCCC2)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1nc2c(s1)CCCC2)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H18N6OS/c24-16(17-20-12-5-1-2-6-13(12)25-17)19-9-7-14-21-15(23-22-14)11-4-3-8-18-10-11/h3-4,8,10H,1-2,5-7,9H2,(H,19,24)(H,21,22,23)
• InChIKey: MEUYFOPMHWRBHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.985338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.298688
• LogD (pH = 7.4): 2.209642
• Log P: 2.3068786
• 摩尔折射率: 106.4699 cm^3
• 极化性: 36.04925 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 3.68
• LOG S: -4.92
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5