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

• ChemBase编号: 698529
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12c(C(NC(=O)CCc3c[nH]nc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CCc1c[nH]nc1
• InChI: InChI=1S/C21H24FN5O/c1-21(2)9-18(26-20(28)7-6-14-11-23-24-12-14)17-13-25-27(19(17)10-21)16-5-3-4-15(22)8-16/h3-5,8,11-13,18H,6-7,9-10H2,1-2H3,(H,23,24)(H,26,28)
• InChIKey: IEIHNAVJZNAFCZ-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]-3-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.143999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0692081
• LogD (pH = 7.4): 3.0694237
• Log P: 3.0694265
• 摩尔折射率: 106.8006 cm^3
• 极化性: 40.436775 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.1
• LOG S: -5.84
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5