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

• ChemBase编号: 619929
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H20N4OS/c1-2-5-10-8-12(19-18-10)15(20)16-9-14-17-11-6-3-4-7-13(11)21-14/h8H,2-7,9H2,1H3,(H,16,20)(H,18,19)
• InChIKey: HHZTYRMGKOSKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 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: 9.791239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4627059
• LogD (pH = 7.4): 2.4615397
• Log P: 2.463264
• 摩尔折射率: 83.5619 cm^3
• 极化性: 31.143217 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.66
• LOG S: -3.69
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5