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

• ChemBase编号: 581423
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1(c2c(cn1)C(NCc1c3OCOc3ccc1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NCc1cccc2c1OCO2
• InChI: InChI=1S/C24H27N3O2/c1-16-7-4-5-9-20(16)27-21-12-24(2,3)11-19(18(21)14-26-27)25-13-17-8-6-10-22-23(17)29-15-28-22/h4-10,14,19,25H,11-13,15H2,1-3H3
• InChIKey: JLWYHZHFDFTAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-4-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-4-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(1,3-benzodioxol-4-ylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2519803
• LogD (pH = 7.4): 3.9832923
• Log P: 4.818494
• 摩尔折射率: 114.3254 cm^3
• 极化性: 44.84683 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: 4.57
• LOG S: -5.14
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4