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

• ChemBase编号: 437520
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)c1c[nH]nc1)C
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)NC(=O)c1c[nH]nc1
• InChI: InChI=1S/C13H16N4OS/c1-8(16-12(18)9-6-14-15-7-9)13-17-10-4-2-3-5-11(10)19-13/h6-8H,2-5H2,1H3,(H,14,15)(H,16,18)
• InChIKey: HFXNSBNNBYWRIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.999851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8350422
• LogD (pH = 7.4): 1.8248509
• Log P: 1.8355523
• 摩尔折射率: 74.3589 cm^3
• 极化性: 27.55612 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3