N-[1-(2-methylphenyl)piperidin-4-yl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 647391
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1N1CCC(CC1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C24H29N5/c1-18-7-2-3-9-22(18)28-15-12-19(13-16-28)27-21-8-6-10-23-20(21)17-26-29(23)24-11-4-5-14-25-24/h2-5,7,9,11,14,17,19,21,27H,6,8,10,12-13,15-16H2,1H3
• InChIKey: CFSRGWHOIOVSCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methylphenyl)piperidin-4-yl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[1-(2-methylphenyl)piperidin-4-yl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[1-(2-methylphenyl)-4-piperidinyl]-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): 1.0063784
• LogD (pH = 7.4): 2.2310305
• Log P: 4.1784325
• 摩尔折射率: 119.0284 cm^3
• 极化性: 44.91846 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.5
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4