1-(3,4-dimethylphenyl)-N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 476773
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1(c2c(cn1)C(NCc1cc3c(c(c1)OC)OCO3)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: COc1cc(CNC2CCCc3c2cnn3c2ccc(c(c2)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H27N3O3/c1-15-7-8-18(9-16(15)2)27-21-6-4-5-20(19(21)13-26-27)25-12-17-10-22(28-3)24-23(11-17)29-14-30-24/h7-11,13,20,25H,4-6,12,14H2,1-3H3
• InChIKey: GWJGOOCBDFZATB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8620696
• LogD (pH = 7.4): 3.5647264
• Log P: 4.5871778
• 摩尔折射率: 116.8061 cm^3
• 极化性: 45.429398 Å^3
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.8
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 4