N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]oxane-4-carboxamide

• ChemBase编号: 657046
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)C1CCOCC1)(C)C
• Canonical SMILES: O=C(C1CCOCC1)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O2/c1-21(2)11-18(24-20(26)14-6-8-27-9-7-14)17-13-23-25(19(17)12-21)16-5-3-4-15(22)10-16/h3-5,10,13-14,18H,6-9,11-12H2,1-2H3,(H,24,26)
• InChIKey: GYWRRLQVZAJTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]oxane-4-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]oxane-4-carboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.747358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.907264
• LogD (pH = 7.4): 2.9073389
• Log P: 2.9073398
• 摩尔折射率: 102.541 cm^3
• 极化性: 39.52532 Å^3
• 极化表面积: 56.15 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: 2.76
• LOG S: -5.32
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3