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

• ChemBase编号: 673596
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H22N8O/c1-4-23-10-18-21-15(23)5-6-17-16(25)14-8-13(19-20-14)9-24-12(3)7-11(2)22-24/h7-8,10H,4-6,9H2,1-3H3,(H,17,25)(H,19,20)
• InChIKey: GDIANJYQOOQODT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.252017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.326522
• LogD (pH = 7.4): -0.37859794
• Log P: -0.32292306
• 摩尔折射率: 107.9385 cm^3
• 极化性: 34.54214 Å^3
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.08
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 7