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

• ChemBase编号: 533667
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H22N4OS/c1-2-13(20-11-5-9-18-20)16(21)17-10-8-15-19-12-6-3-4-7-14(12)22-15/h5,9,11,13H,2-4,6-8,10H2,1H3,(H,17,21)
• InChIKey: HJPXQJHXDBKXTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.967933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5382588
• LogD (pH = 7.4): 2.5391526
• Log P: 2.5391638
• 摩尔折射率: 97.6267 cm^3
• 极化性: 33.257797 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.8
• LOG S: -3.91
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6