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

• ChemBase编号: 567395
• 分子式: C24H36N4
• 平均质量: 380.56944
• 单一同位素质量: 380.29399717
• SMILES: n1(c2c(C(NC3CCN(CC3)C(C)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CC(N1CCC(CC1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)C
• InChI: InChI=1S/C24H36N4/c1-17(2)27-12-10-19(11-13-27)26-21-14-24(4,5)15-23-20(21)16-25-28(23)22-9-7-6-8-18(22)3/h6-9,16-17,19,21,26H,10-15H2,1-5H3
• InChIKey: PYERKDLQSVFKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-(2-methylphenyl)-N-[1-(propan-2-yl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(1-isopropylpiperidin-4-yl)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(1-isopropyl-4-piperidinyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1288176
• LogD (pH = 7.4): 1.3502209
• Log P: 4.2709765
• 摩尔折射率: 118.5644 cm^3
• 极化性: 46.532074 Å^3
• 极化表面积: 33.09 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: 4.74
• LOG S: -4.57
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3