3-propyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 551506
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H22N4OS/c1-2-5-11-10-13(20-19-11)16(21)17-9-8-15-18-12-6-3-4-7-14(12)22-15/h10H,2-9H2,1H3,(H,17,21)(H,19,20)
• InChIKey: HBHTUQJEUIIAGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.699328
• LogD (pH = 7.4): 2.6985745
• Log P: 2.7002766
• 摩尔折射率: 88.2613 cm^3
• 极化性: 32.97665 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6