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

• ChemBase编号: 670073
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c2c(sc1CNC(=O)C(n1nccc1)CC)CCCC2
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H20N4OS/c1-2-12(19-9-5-8-17-19)15(20)16-10-14-18-11-6-3-4-7-13(11)21-14/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,16,20)
• InChIKey: CTRRAMRTSQPJAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.798773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3016355
• LogD (pH = 7.4): 2.302143
• Log P: 2.3021512
• 摩尔折射率: 92.9273 cm^3
• 极化性: 31.423155 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.92
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5