N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 641502
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C17H19N5O2S/c1-10-3-6-14(25-10)12-9-13(20-19-12)17(23)22(2)8-7-15-18-16(24-21-15)11-4-5-11/h3,6,9,11H,4-5,7-8H2,1-2H3,(H,19,20)
• InChIKey: NYXHFDDRSFDUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.968807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8924084
• LogD (pH = 7.4): 2.8813198
• Log P: 2.8925564
• 摩尔折射率: 96.4838 cm^3
• 极化性: 36.33553 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.12
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6