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

• ChemBase编号: 529799
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: n1(c2c(cn1)C(NCc1cc(c(OCc3ccccc3)cc1)OC)CCC2)c1ncccc1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C27H28N4O2/c1-32-26-16-21(13-14-25(26)33-19-20-8-3-2-4-9-20)17-29-23-10-7-11-24-22(23)18-30-31(24)27-12-5-6-15-28-27/h2-6,8-9,12-16,18,23,29H,7,10-11,17,19H2,1H3
• InChIKey: PLYBJLAOAKEIIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[4-(benzyloxy)-3-methoxybenzyl]-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): 2.0639307
• LogD (pH = 7.4): 3.731717
• Log P: 4.8806887
• 摩尔折射率: 130.1892 cm^3
• 极化性: 49.991135 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.86
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 7