1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 585480
• 分子式: C20H26FN3S
• 平均质量: 359.5039432
• 单一同位素质量: 359.18314707
• SMILES: c12c(C(NC3CCSCC3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC1CCSCC1
• InChI: InChI=1S/C20H26FN3S/c1-20(2)11-18(23-15-6-8-25-9-7-15)17-13-22-24(19(17)12-20)16-5-3-4-14(21)10-16/h3-5,10,13,15,18,23H,6-9,11-12H2,1-2H3
• InChIKey: SYVFYLPDGXJQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(3-fluorophenyl)-6,6-dimethyl-N-(tetrahydro-2H-thiopyran-4-yl)-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): 0.7626786
• LogD (pH = 7.4): 1.7538455
• Log P: 3.952728
• 摩尔折射率: 103.5742 cm^3
• 极化性: 40.361816 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.52
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3