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

• ChemBase编号: 733369
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc(n(n1)C)c1ccccc1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C21H26N4OS/c1-16-10-11-18(27-16)15-25(13-12-23(2)3)21(26)19-14-20(24(4)22-19)17-8-6-5-7-9-17/h5-11,14H,12-13,15H2,1-4H3
• InChIKey: FSAYWWAMCWKCBB-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]-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-phenylpyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-methyl-N-[(5-methyl-2-thienyl)methyl]-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1002041
• LogD (pH = 7.4): 2.8556757
• Log P: 3.954035
• 摩尔折射率: 123.0528 cm^3
• 极化性: 43.426727 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: 2.36
• LOG S: -4.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7