3-ethyl-N-(1-propyl-1H-1,2,3-triazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 826718
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c12c([nH]nc2CC)CCN(C(=O)Nc2nnn(c2)CCC)C1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1CCc2c(C1)c(CC)n[nH]2
• InChI: InChI=1S/C14H21N7O/c1-3-6-21-9-13(18-19-21)15-14(22)20-7-5-12-10(8-20)11(4-2)16-17-12/h9H,3-8H2,1-2H3,(H,15,22)(H,16,17)
• InChIKey: GTWOCHPVEAQCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-(1-propyl-1H-1,2,3-triazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 3-ethyl-N-(1-propyl-1,2,3-triazol-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: 3-ethyl-N-(1-propyl-1H-1,2,3-triazol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.860779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4366617
• LogD (pH = 7.4): 1.4371356
• Log P: 1.4372861
• 摩尔折射率: 97.0535 cm^3
• 极化性: 30.735699 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.01
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4