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

• ChemBase编号: 372415
• 分子式: C21H29N3S
• 平均质量: 355.54006
• 单一同位素质量: 355.20821894
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC1CCSCC1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC1CCSCC1
• InChI: InChI=1S/C21H29N3S/c1-15-4-6-17(7-5-15)24-20-13-21(2,3)12-19(18(20)14-22-24)23-16-8-10-25-11-9-16/h4-7,14,16,19,23H,8-13H2,1-3H3
• InChIKey: CDDHIDRRFKQKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-(4-methylphenyl)-N-(thian-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-(4-methylphenyl)-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-(4-methylphenyl)-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): 1.1333916
• LogD (pH = 7.4): 2.1245139
• Log P: 4.3234477
• 摩尔折射率: 108.399 cm^3
• 极化性: 42.51907 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: 4.53
• LOG S: -5.73
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3