4-({[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-ethoxyphenol

• ChemBase编号: 781840
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)O)OCC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCOc1cc(CNC2CCCc3c2cnn3c2cccc(c2C)C)ccc1O
• InChI: InChI=1S/C24H29N3O2/c1-4-29-24-13-18(11-12-23(24)28)14-25-20-8-6-10-22-19(20)15-26-27(22)21-9-5-7-16(2)17(21)3/h5,7,9,11-13,15,20,25,28H,4,6,8,10,14H2,1-3H3
• InChIKey: DPXGRXSZWWBEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-ethoxyphenol
• IUPAC传统名: 4-({[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)-2-ethoxyphenol
• 别名: 4-({[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.936578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.187441
• LogD (pH = 7.4): 3.847377
• Log P: 4.837613
• 摩尔折射率: 117.7687 cm^3
• 极化性: 45.432453 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.12
• LOG S: -5.48
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4