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

• ChemBase编号: 603049
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(c2c(cn1)C(NCc1c(OCC=C)cccc1)CCC2)c1ncccc1
• Canonical SMILES: C=CCOc1ccccc1CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H24N4O/c1-2-14-27-21-11-4-3-8-17(21)15-24-19-9-7-10-20-18(19)16-25-26(20)22-12-5-6-13-23-22/h2-6,8,11-13,16,19,24H,1,7,9-10,14-15H2
• InChIKey: VDUPYMWVHGAJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[2-(allyloxy)benzyl]-1-(2-pyridinyl)-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): 1.45924
• LogD (pH = 7.4): 3.1888287
• Log P: 4.0451365
• 摩尔折射率: 108.2761 cm^3
• 极化性: 41.32686 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.05
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7