N,N-diethyl-2-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

• ChemBase编号: 445577
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCc2c(C1)c[nH]n2)CC
• InChI: InChI=1S/C15H21N7O2/c1-3-20(4-2)14(23)10-22-9-13(18-19-22)15(24)21-6-5-12-11(8-21)7-16-17-12/h7,9H,3-6,8,10H2,1-2H3,(H,16,17)
• InChIKey: WZBODNAVRYLGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide
• IUPAC传统名: N,N-diethyl-2-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2,3-triazol-1-yl)acetamide
• 别名: N,N-diethyl-2-[4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-1H-1,2,3-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.643542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36560383
• LogD (pH = 7.4): -0.36555037
• Log P: -0.36554945
• 摩尔折射率: 100.0474 cm^3
• 极化性: 32.652096 Å^3
• 极化表面积: 100.01 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: -1.94
• LOG S: -1.27
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5