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

• ChemBase编号: 726667
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H24N4OS/c1-3-10-21-12(2)13(11-19-21)17(22)18-9-8-16-20-14-6-4-5-7-15(14)23-16/h11H,3-10H2,1-2H3,(H,18,22)
• InChIKey: VNTPUZSWPIQPMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.72
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.63

JChem

• 摩尔折射率: 104.2027 cm^3
• 极化性: 34.73324 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: 13.765382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7055235
• LogD (pH = 7.4): 2.7063577
• Log P: 2.7063687