1-(3,4-dimethylphenyl)-N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 426448
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)OC)COC)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: COCc1cc(CNC2CCCc3c2cnn3c2ccc(c(c2)C)C)ccc1OC
• InChI: InChI=1S/C25H31N3O2/c1-17-8-10-21(12-18(17)2)28-24-7-5-6-23(22(24)15-27-28)26-14-19-9-11-25(30-4)20(13-19)16-29-3/h8-13,15,23,26H,5-7,14,16H2,1-4H3
• InChIKey: PFFKEUBLOHGIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-N-[4-methoxy-3-(methoxymethyl)benzyl]-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): 1.9673792
• LogD (pH = 7.4): 3.6044946
• Log P: 4.839721
• 摩尔折射率: 122.6063 cm^3
• 极化性: 47.359047 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.8
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5