1-(3-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 478299
• 分子式: C25H25FN4
• 平均质量: 400.4912032
• 单一同位素质量: 400.20632504
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1c3c(cncc3)ccc1)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1cccc2c1ccnc2
• InChI: InChI=1S/C25H25FN4/c1-25(2)12-23(28-15-18-6-3-5-17-14-27-10-9-21(17)18)22-16-29-30(24(22)13-25)20-8-4-7-19(26)11-20/h3-11,14,16,23,28H,12-13,15H2,1-2H3
• InChIKey: BJMKVCYMSFEPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(3-fluorophenyl)-N-(5-isoquinolinylmethyl)-6,6-dimethyl-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): 1.4376073
• LogD (pH = 7.4): 2.9454162
• Log P: 4.5963454
• 摩尔折射率: 118.027 cm^3
• 极化性: 46.911 Å^3
• 极化表面积: 42.74 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: 4.52
• LOG S: -7.4
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4