1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 608623
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1(c2c(cn1)C(NC1CCOCC1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC1CCOCC1
• InChI: InChI=1S/C20H27N3O/c1-14-10-15(2)12-17(11-14)23-20-5-3-4-19(18(20)13-21-23)22-16-6-8-24-9-7-16/h10-13,16,19,22H,3-9H2,1-2H3
• InChIKey: QQLIGIIHYNBUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-dimethylphenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19262987
• LogD (pH = 7.4): 1.3240641
• Log P: 3.3583286
• 摩尔折射率: 98.4389 cm^3
• 极化性: 38.205837 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.33
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 3