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

• ChemBase编号: 566665
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H20N6OS/c1-10-5-6-15(24-10)13-9-14(20-19-13)16(23)17-7-4-8-22-12(3)18-11(2)21-22/h5-6,9H,4,7-8H2,1-3H3,(H,17,23)(H,19,20)
• InChIKey: GJRYLRAQSICHPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9947605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8129851
• LogD (pH = 7.4): 1.8034661
• Log P: 1.814071
• 摩尔折射率: 106.4054 cm^3
• 极化性: 35.93884 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.21
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6