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

• ChemBase编号: 689048
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: n1(c2c(cn1)C(NCc1c(n3nccc3)ccc(c1)C)CCC2)c1ncccc1
• Canonical SMILES: Cc1ccc(c(c1)CNC1CCCc2c1cnn2c1ccccn1)n1cccn1
• InChI: InChI=1S/C23H24N6/c1-17-9-10-21(28-13-5-12-26-28)18(14-17)15-25-20-6-4-7-22-19(20)16-27-29(22)23-8-2-3-11-24-23/h2-3,5,8-14,16,20,25H,4,6-7,15H2,1H3
• InChIKey: NDVUDVFKKZCSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[5-methyl-2-(1H-pyrazol-1-yl)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): 1.1095175
• LogD (pH = 7.4): 2.6762738
• Log P: 4.070798
• 摩尔折射率: 116.0531 cm^3
• 极化性: 44.21514 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5