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

• ChemBase编号: 443317
• 分子式: C21H25N3S
• 平均质量: 351.5083
• 单一同位素质量: 351.17691882
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1cscc1)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cscc1
• InChI: InChI=1S/C21H25N3S/c1-15-4-6-17(7-5-15)24-20-11-21(2,3)10-19(18(20)13-23-24)22-12-16-8-9-25-14-16/h4-9,13-14,19,22H,10-12H2,1-3H3
• InChIKey: YDJRWZORRKLCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-(4-methylphenyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-(4-methylphenyl)-N-(thiophen-3-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-(4-methylphenyl)-N-(3-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): 2.1097698
• LogD (pH = 7.4): 3.7508562
• Log P: 4.9757023
• 摩尔折射率: 105.6643 cm^3
• 极化性: 41.041306 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: 4.88
• LOG S: -5.68
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4