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

• ChemBase编号: 482475
• 分子式: C24H22FN5O
• 平均质量: 415.4627832
• 单一同位素质量: 415.18083857
• SMILES: n1(c2c(cn1)C(NCc1ccc(Oc3ncccn3)cc1)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc2c1CCCC2NCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C24H22FN5O/c25-20-5-1-2-7-23(20)30-22-8-3-6-21(19(22)16-29-30)28-15-17-9-11-18(12-10-17)31-24-26-13-4-14-27-24/h1-2,4-5,7,9-14,16,21,28H,3,6,8,15H2
• InChIKey: JDSCNYARWZIKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2-fluorophenyl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-fluorophenyl)-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): 1.6259818
• LogD (pH = 7.4): 3.2663808
• Log P: 4.4930377
• 摩尔折射率: 117.5611 cm^3
• 极化性: 45.118885 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.36
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6