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

• ChemBase编号: 430163
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1(c2c(cn1)C(NCc1cc(OC)ccc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: COc1cccc(c1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C23H27N3O/c1-16-10-11-19(12-17(16)2)26-23-9-5-8-22(21(23)15-25-26)24-14-18-6-4-7-20(13-18)27-3/h4,6-7,10-13,15,22,24H,5,8-9,14H2,1-3H3
• InChIKey: MBBLBSGLARPTMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0951612
• LogD (pH = 7.4): 3.7344966
• Log P: 4.9639444
• 摩尔折射率: 111.0392 cm^3
• 极化性: 43.01218 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.22
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4