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

• ChemBase编号: 634773
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)OC)COCC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCOCc1cc(CNC2CCCc3c2cnn3c2cccc(c2C)C)ccc1OC
• InChI: InChI=1S/C26H33N3O2/c1-5-31-17-21-14-20(12-13-26(21)30-4)15-27-23-9-7-11-25-22(23)16-28-29(25)24-10-6-8-18(2)19(24)3/h6,8,10,12-14,16,23,27H,5,7,9,11,15,17H2,1-4H3
• InChIKey: QNZLODMQAFNMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[3-(ethoxymethyl)-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): 2.324291
• LogD (pH = 7.4): 3.9614713
• Log P: 5.196529
• 摩尔折射率: 127.3549 cm^3
• 极化性: 49.205853 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.18
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5