N-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 445362
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c2c(cn1)C(NCc1c(c(c(cc1)OC)C)OC)CCC2)c1ncccc1
• Canonical SMILES: COc1c(CNC2CCCc3c2cnn3c2ccccn2)ccc(c1C)OC
• InChI: InChI=1S/C22H26N4O2/c1-15-20(27-2)11-10-16(22(15)28-3)13-24-18-7-6-8-19-17(18)14-25-26(19)21-9-4-5-12-23-21/h4-5,9-12,14,18,24H,6-8,13H2,1-3H3
• InChIKey: AXXPTVPZFLPHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(2,4-dimethoxy-3-methylbenzyl)-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1072079
• LogD (pH = 7.4): 2.8388984
• Log P: 3.6696367
• 摩尔折射率: 110.6178 cm^3
• 极化性: 42.153305 Å^3
• 极化表面积: 61.2 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: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.78
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 4