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

• ChemBase编号: 696037
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c12c(C(NC(=O)CCn3nc(cc3)C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CCn1ccc(n1)C
• InChI: InChI=1S/C22H26FN5O/c1-15-7-9-27(26-15)10-8-21(29)25-19-12-22(2,3)13-20-18(19)14-24-28(20)17-6-4-5-16(23)11-17/h4-7,9,11,14,19H,8,10,12-13H2,1-3H3,(H,25,29)
• InChIKey: XFCRFJZJHIQRJO-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-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.682938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9560013
• LogD (pH = 7.4): 2.9571373
• Log P: 2.957152
• 摩尔折射率: 121.4835 cm^3
• 极化性: 42.1974 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.75
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5