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

• ChemBase编号: 478996
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CCc1ccncc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CCc1ccncc1
• InChI: InChI=1S/C23H25FN4O/c1-23(2)13-20(27-22(29)8-3-16-9-11-25-12-10-16)19-15-26-28(21(19)14-23)18-6-4-17(24)5-7-18/h4-7,9-12,15,20H,3,8,13-14H2,1-2H3,(H,27,29)
• InChIKey: RKIZFLBROZHDBR-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]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(pyridin-4-yl)propanamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4309285
• LogD (pH = 7.4): 3.545828
• Log P: 3.5475702
• 摩尔折射率: 110.9563 cm^3
• 极化性: 42.717278 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.41
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5