N-cyclobutyl-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 485065
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: n1(c2c(cn1)C(NC1CCC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NC1CCC1
• InChI: InChI=1S/C19H25N3/c1-13-6-3-10-18(14(13)2)22-19-11-5-9-17(16(19)12-20-22)21-15-7-4-8-15/h3,6,10,12,15,17,21H,4-5,7-9,11H2,1-2H3
• InChIKey: HEINPPJOFOWEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-cyclobutyl-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-cyclobutyl-1-(2,3-dimethylphenyl)-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): 1.1638165
• LogD (pH = 7.4): 2.3877113
• Log P: 4.307276
• 摩尔折射率: 91.7756 cm^3
• 极化性: 35.699306 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: 4.17
• LOG S: -4.58
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3