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

• ChemBase编号: 591482
• 分子式: C15H19N3
• 平均质量: 241.33146
• 单一同位素质量: 241.15789762
• SMILES: n1(c2c(cn1)C(N)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2N
• InChI: InChI=1S/C15H19N3/c1-10-6-11(2)8-12(7-10)18-15-5-3-4-14(16)13(15)9-17-18/h6-9,14H,3-5,16H2,1-2H3
• InChIKey: LFRTVNMBHGEHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-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): -0.0046780133
• LogD (pH = 7.4): 1.0600373
• Log P: 2.9645622
• 摩尔折射率: 75.1888 cm^3
• 极化性: 29.053953 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.51
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 1