N-methyl-3-(5-methylthiophen-2-yl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 362803
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C17H21N5OS/c1-11(2)22-10-13(8-18-22)9-21(4)17(23)15-7-14(19-20-15)16-6-5-12(3)24-16/h5-8,10-11H,9H2,1-4H3,(H,19,20)
• InChIKey: DMJIPUNZQVZWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylthiophen-2-yl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.963953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8770034
• LogD (pH = 7.4): 2.8658185
• Log P: 2.877224
• 摩尔折射率: 107.8885 cm^3
• 极化性: 36.880066 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.13
• LOG S: -2.67
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5