1-(3,4-dimethylphenyl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 550459
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: n1(c2c(cn1)C(NCc1ccc(Oc3ncccn3)cc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C26H27N5O/c1-18-7-10-21(15-19(18)2)31-25-6-3-5-24(23(25)17-30-31)29-16-20-8-11-22(12-9-20)32-26-27-13-4-14-28-26/h4,7-15,17,24,29H,3,5-6,16H2,1-2H3
• InChIKey: SOSXFRZVDPDKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-N-[4-(2-pyrimidinyloxy)benzyl]-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): 2.5090795
• LogD (pH = 7.4): 4.148839
• Log P: 5.3771787
• 摩尔折射率: 127.4271 cm^3
• 极化性: 49.016685 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.06
• LOG S: -6.06
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6