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

• ChemBase编号: 726622
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(c2c(cn1)C(NCc1c3OCOc3ccc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NCc1cccc2c1OCO2
• InChI: InChI=1S/C23H25N3O2/c1-15-9-10-18(11-16(15)2)26-21-7-4-6-20(19(21)13-25-26)24-12-17-5-3-8-22-23(17)28-14-27-22/h3,5,8-11,13,20,24H,4,6-7,12,14H2,1-2H3
• InChIKey: FUUQTGVNNACHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-4-ylmethyl)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-4-ylmethyl)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(1,3-benzodioxol-4-ylmethyl)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2653615
• LogD (pH = 7.4): 3.999738
• Log P: 4.744849
• 摩尔折射率: 110.3429 cm^3
• 极化性: 42.921627 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.03
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4