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

• ChemBase编号: 778333
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C16H17N5O2S/c1-9-3-6-13(24-9)11-7-12(19-18-11)16(22)21(2)8-14-17-15(20-23-14)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,18,19)
• InChIKey: FIWHKYNOXLWXSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.960548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7016253
• LogD (pH = 7.4): 2.6903267
• Log P: 2.701776
• 摩尔折射率: 91.7844 cm^3
• 极化性: 34.501213 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.19
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5