2-[3-(5-chlorothiophen-2-yl)-4-methyl-1H-pyrazol-1-yl]-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 683906
• 分子式: C17H18ClN5OS
• 平均质量: 375.87572
• 单一同位素质量: 375.0920589
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1nc(c2sc(cc2)Cl)c(c1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)Cn1cc(c(n1)c1ccc(s1)Cl)C
• InChI: InChI=1S/C17H18ClN5OS/c1-10-8-23(21-17(10)13-5-6-14(18)25-13)9-16(24)19-15-7-12(11-3-4-11)20-22(15)2/h5-8,11H,3-4,9H2,1-2H3,(H,19,24)
• InChIKey: SVYXAXYMYDUKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-chlorothiophen-2-yl)-4-methyl-1H-pyrazol-1-yl]-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[3-(5-chlorothiophen-2-yl)-4-methylpyrazol-1-yl]-N-(5-cyclopropyl-2-methylpyrazol-3-yl)acetamide
• 别名: 2-[3-(5-chloro-2-thienyl)-4-methyl-1H-pyrazol-1-yl]-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.056096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8350081
• LogD (pH = 7.4): 3.8353884
• Log P: 3.8353944
• 摩尔折射率: 120.1307 cm^3
• 极化性: 38.230137 Å^3
• 极化表面积: 64.74 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: 3.61
• LOG S: -5.03
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 9