1-methyl-3-propyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 635975
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C16H22N4OS/c1-3-6-11-9-13(20(2)19-11)16(21)17-10-15-18-12-7-4-5-8-14(12)22-15/h9H,3-8,10H2,1-2H3,(H,17,21)
• InChIKey: WXPXTDNLNPTCKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.171086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5864372
• LogD (pH = 7.4): 2.5869336
• Log P: 2.58694
• 摩尔折射率: 98.7779 cm^3
• 极化性: 32.89852 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: 2.84
• LOG S: -3.95
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5