1-(4-tert-butylphenyl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 474879
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1cnccc1
• Canonical SMILES: CC(c1ccc(cc1)n1ncc2c1CCCC2NCc1cccnc1)(C)C
• InChI: InChI=1S/C23H28N4/c1-23(2,3)18-9-11-19(12-10-18)27-22-8-4-7-21(20(22)16-26-27)25-15-17-6-5-13-24-14-17/h5-6,9-14,16,21,25H,4,7-8,15H2,1-3H3
• InChIKey: BMRORUHUCQOEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-tert-butylphenyl)-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(4-tert-butylphenyl)-N-(3-pyridinylmethyl)-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): 1.716708
• LogD (pH = 7.4): 3.426756
• Log P: 4.422157
• 摩尔折射率: 111.0026 cm^3
• 极化性: 43.36742 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.25
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5