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

• ChemBase编号: 859420
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(nco1)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1ocnc1C
• InChI: InChI=1S/C18H16F2N4O2/c1-10-17(26-9-21-10)18(25)23-14-3-2-4-15-12(14)8-22-24(15)16-6-5-11(19)7-13(16)20/h5-9,14H,2-4H2,1H3,(H,23,25)
• InChIKey: FMNIAMMVDJBEQK-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]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8893306
• LogD (pH = 7.4): 1.8893982
• Log P: 1.8894069
• 摩尔折射率: 90.8319 cm^3
• 极化性: 33.604366 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.31
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3