N-benzyl-N-ethyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-2-carboxamide

• ChemBase编号: 561365
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(n[nH]c2)CCN(C1)c1cc(C(=O)N(Cc2ccccc2)CC)ncc1
• Canonical SMILES: CCN(C(=O)c1nccc(c1)N1CCc2c(C1)c[nH]n2)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-2-25(14-16-6-4-3-5-7-16)21(27)20-12-18(8-10-22-20)26-11-9-19-17(15-26)13-23-24-19/h3-8,10,12-13H,2,9,11,14-15H2,1H3,(H,23,24)
• InChIKey: WBCHQMUVWNHXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-ethyl-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-2-carboxamide
• 别名: N-benzyl-N-ethyl-4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.777981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.67382
• LogD (pH = 7.4): 2.7263944
• Log P: 2.7271101
• 摩尔折射率: 107.2225 cm^3
• 极化性: 39.632416 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.61
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5