1-(4-methoxyphenyl)-6,6-dimethyl-N-(oxan-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 462867
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC1CCOCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC1CCOCC1
• InChI: InChI=1S/C21H29N3O2/c1-21(2)12-19(23-15-8-10-26-11-9-15)18-14-22-24(20(18)13-21)16-4-6-17(25-3)7-5-16/h4-7,14-15,19,23H,8-13H2,1-3H3
• InChIKey: UXLKBBNXAPMPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-(oxan-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-(oxan-4-yl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-(tetrahydro-2H-pyran-4-yl)-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): -0.41779202
• LogD (pH = 7.4): 0.6456571
• Log P: 2.7608807
• 摩尔折射率: 103.8434 cm^3
• 极化性: 40.86185 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.85
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 3