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

• ChemBase编号: 334251
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: n1(c2c(cn1)C(NCc1ccc(Oc3ncccn3)cc1)CCC2)c1ncccc1
• Canonical SMILES: c1cnc(nc1)Oc1ccc(cc1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H22N6O/c1-2-12-24-22(7-1)29-21-6-3-5-20(19(21)16-28-29)27-15-17-8-10-18(11-9-17)30-23-25-13-4-14-26-23/h1-2,4,7-14,16,20,27H,3,5-6,15H2
• InChIKey: PUOKKRYRSPNCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-yl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(pyridin-2-yl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-pyridinyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8665827
• LogD (pH = 7.4): 2.5109997
• Log P: 3.7271209
• 摩尔折射率: 115.5013 cm^3
• 极化性: 43.89756 Å^3
• 极化表面积: 77.75 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: 7
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.59
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6