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

• ChemBase编号: 765157
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H24N4OS/c1-3-6-12-11-14(21(2)20-12)17(22)18-10-9-16-19-13-7-4-5-8-15(13)23-16/h11H,3-10H2,1-2H3,(H,18,22)
• InChIKey: GORGONFLNCFGMJ-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.823059
• LogD (pH = 7.4): 2.8239415
• Log P: 2.8239527
• 摩尔折射率: 103.4773 cm^3
• 极化性: 34.732845 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
• Acid pKa: 14.439103
• 质子受体: 3