N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 393139
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc(nn1C)C(C)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H28N4OS/c1-13(2)16-11-17(21(6)19-16)18(23)22(10-9-20(4)5)12-15-8-7-14(3)24-15/h7-8,11,13H,9-10,12H2,1-6H3
• InChIKey: ZRQMEUFSWHBHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-isopropyl-2-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3-isopropyl-1-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44194442
• LogD (pH = 7.4): 2.1974864
• Log P: 3.2958515
• 摩尔折射率: 112.0815 cm^3
• 极化性: 37.923897 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7