N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 526945
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: n1(c2c(cn1)C(NC(=O)c1ncccc1O)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1ncccc1O
• InChI: InChI=1S/C19H16F2N4O2/c20-11-6-7-16(13(21)9-11)25-15-4-1-3-14(12(15)10-23-25)24-19(27)18-17(26)5-2-8-22-18/h2,5-10,14,26H,1,3-4H2,(H,24,27)
• InChIKey: UGMWDEDEHNQROQ-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]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-hydroxypyridine-2-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5356183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4067342
• LogD (pH = 7.4): 3.1792474
• Log P: 3.4107568
• 摩尔折射率: 95.1055 cm^3
• 极化性: 35.519615 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 3.95
• LOG S: -5.27
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3