N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 598170
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCN(C)C)cn(nc1)C(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cnn(c1)C(C)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H26N4OS/c1-13(2)21-11-15(10-18-21)17(22)20(9-8-19(4)5)12-16-7-6-14(3)23-16/h6-7,10-11,13H,8-9,12H2,1-5H3
• InChIKey: CXUQMVREGKKRCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-isopropyl-N-[(5-methylthiophen-2-yl)methyl]pyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-isopropyl-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0795299
• LogD (pH = 7.4): 1.675947
• Log P: 2.774341
• 摩尔折射率: 107.5785 cm^3
• 极化性: 36.162964 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: 1.95
• LOG S: -3.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7