N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-2-carboxamide

• ChemBase编号: 367503
• 分子式: C19H16F2N4O
• 平均质量: 354.3533464
• 单一同位素质量: 354.12921759
• SMILES: n1(c2c(cn1)C(NC(=O)c1ncccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1ccccn1
• InChI: InChI=1S/C19H16F2N4O/c20-12-7-8-18(14(21)10-12)25-17-6-3-5-15(13(17)11-23-25)24-19(26)16-4-1-2-9-22-16/h1-2,4,7-11,15H,3,5-6H2,(H,24,26)
• InChIKey: NEHMBGOWUSGTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyridine-2-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.5576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0642292
• LogD (pH = 7.4): 3.064321
• Log P: 3.0643222
• 摩尔折射率: 93.1246 cm^3
• 极化性: 34.865482 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.93
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3