N-[(4,5-dimethylfuran-2-yl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 343508
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1oc(c(c1)C)C)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1oc(c(c1)C)C
• InChI: InChI=1S/C22H26FN3O/c1-14-9-18(27-15(14)2)12-24-20-10-22(3,4)11-21-19(20)13-25-26(21)17-7-5-16(23)6-8-17/h5-9,13,20,24H,10-12H2,1-4H3
• InChIKey: QJWHIWQXZQFEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethylfuran-2-yl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(4,5-dimethylfuran-2-yl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-[(4,5-dimethyl-2-furyl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4024458
• LogD (pH = 7.4): 4.0993457
• Log P: 4.59777
• 摩尔折射率: 106.3155 cm^3
• 极化性: 40.64171 Å^3
• 极化表面积: 42.99 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: 4.97
• LOG S: -6.02
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 4