3-fluoro-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 776077
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)c1c(F)cncc1
• Canonical SMILES: O=C(c1ccncc1F)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H17FN4O/c16-12-9-17-7-5-10(12)15(21)18-8-6-14-11-3-1-2-4-13(11)19-20-14/h5,7,9H,1-4,6,8H2,(H,18,21)(H,19,20)
• InChIKey: PPNSWVBTIYWRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyridine-4-carboxamide
• 别名: 3-fluoro-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.50431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.306467
• LogD (pH = 7.4): 1.3073653
• Log P: 1.3073798
• 摩尔折射率: 78.1939 cm^3
• 极化性: 28.544096 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -4.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4