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

• ChemBase编号: 724010
• 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)OCC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCOc1cc(CNC2CCCc3c2cnn3c2cccc(c2C)C)ccc1OC
• InChI: InChI=1S/C25H31N3O2/c1-5-30-25-14-19(12-13-24(25)29-4)15-26-21-9-7-11-23-20(21)16-27-28(23)22-10-6-8-17(2)18(22)3/h6,8,10,12-14,16,21,26H,5,7,9,11,15H2,1-4H3
• InChIKey: VXTUMMFUJQURFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-(3-ethoxy-4-methoxybenzyl)-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): 2.3368301
• LogD (pH = 7.4): 3.9998908
• Log P: 5.163081
• 摩尔折射率: 122.251 cm^3
• 极化性: 47.35135 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.68
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4