N-cyclobutyl-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 668585
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: n1(c2c(C(NC3CCC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NC1CCC1
• InChI: InChI=1S/C20H27N3/c1-14-7-4-5-10-18(14)23-19-12-20(2,3)11-17(16(19)13-21-23)22-15-8-6-9-15/h4-5,7,10,13,15,17,22H,6,8-9,11-12H2,1-3H3
• InChIKey: GRADRQHYPGGUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-cyclobutyl-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-cyclobutyl-6,6-dimethyl-1-(2-methylphenyl)-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): 1.2238592
• LogD (pH = 7.4): 2.3942213
• Log P: 4.3809204
• 摩尔折射率: 95.7581 cm^3
• 极化性: 37.62644 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: 4.76
• LOG S: -4.83
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3