N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 729926
• 分子式: C24H32FN5
• 平均质量: 409.5427832
• 单一同位素质量: 409.26417427
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1c(n(nc1C)C(C)C)C)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C24H32FN5/c1-15(2)29-17(4)20(16(3)28-29)13-26-22-11-24(5,6)12-23-21(22)14-27-30(23)19-9-7-18(25)8-10-19/h7-10,14-15,22,26H,11-13H2,1-6H3
• InChIKey: JMOHCDPSIBGHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): 1.5890146
• LogD (pH = 7.4): 3.2781422
• Log P: 4.3567157
• 摩尔折射率: 131.5457 cm^3
• 极化性: 46.026546 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -6.65
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4