N-butyl-3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 552096
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)NCCCC)c1c(F)cccc1
• Canonical SMILES: CCCCNC(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C17H21FN4O/c1-2-3-9-19-17(23)22-10-8-15-13(11-22)16(21-20-15)12-6-4-5-7-14(12)18/h4-7H,2-3,8-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: BWSGAJNWIHURRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.316445
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5666828
• LogD (pH = 7.4): 2.5667152
• Log P: 2.5667162
• 摩尔折射率: 88.2844 cm^3
• 极化性: 34.08379 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.14
• LOG S: -5.16
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2