N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 410622
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H20N4OS2/c1-10-6-7-15(23-10)13-9-14(21-20-13)17(22)18-8-4-5-16-19-11(2)12(3)24-16/h6-7,9H,4-5,8H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: LAOKPHCSWCFQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.994798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4857914
• LogD (pH = 7.4): 3.4765208
• Log P: 3.487169
• 摩尔折射率: 98.5586 cm^3
• 极化性: 37.775745 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.35
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6