1-(3-fluorophenyl)-6,6-dimethyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 857024
• 分子式: C20H22FN3S
• 平均质量: 355.4721832
• 单一同位素质量: 355.15184694
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1sccc1)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1cccs1
• InChI: InChI=1S/C20H22FN3S/c1-20(2)10-18(22-12-16-7-4-8-25-16)17-13-23-24(19(17)11-20)15-6-3-5-14(21)9-15/h3-9,13,18,22H,10-12H2,1-2H3
• InChIKey: FLSSAVQXORCIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-6,6-dimethyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3-fluorophenyl)-6,6-dimethyl-N-(thiophen-2-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(3-fluorophenyl)-6,6-dimethyl-N-(2-thienylmethyl)-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): 1.9424844
• LogD (pH = 7.4): 3.620076
• Log P: 4.7374225
• 摩尔折射率: 100.6236 cm^3
• 极化性: 38.902878 Å^3
• 极化表面积: 29.85 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: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.46
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4