N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 470979
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)Cc1cnccc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C22H23FN4O/c1-22(2)11-19(26-21(28)10-15-4-3-9-24-13-15)18-14-25-27(20(18)12-22)17-7-5-16(23)6-8-17/h3-9,13-14,19H,10-12H2,1-2H3,(H,26,28)
• InChIKey: RLEQNYXLKUYNMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.545139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0218835
• LogD (pH = 7.4): 3.1018534
• Log P: 3.1030016
• 摩尔折射率: 106.3553 cm^3
• 极化性: 40.875477 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.01
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4