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

• ChemBase编号: 317334
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCn1nnc(c1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCn1nnc(c1)C
• InChI: InChI=1S/C14H16N6OS/c1-9-8-20(19-16-9)6-5-15-14(21)12-7-11(17-18-12)13-4-3-10(2)22-13/h3-4,7-8H,5-6H2,1-2H3,(H,15,21)(H,17,18)
• InChIKey: WSIXMBKNGJKOJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.993318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7077607
• LogD (pH = 7.4): 1.6972386
• Log P: 1.7079071
• 摩尔折射率: 96.2493 cm^3
• 极化性: 32.352917 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.18
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5