5-{[(5-fluoro-2-methylphenyl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 779254
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c(ccc(c1)F)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cc(F)ccc1C)C(=O)O)C
• InChI: InChI=1S/C20H26FN3O2/c1-12(2)11-24-18-7-6-16(9-17(18)19(23-24)20(25)26)22-10-14-8-15(21)5-4-13(14)3/h4-5,8,12,16,22H,6-7,9-11H2,1-3H3,(H,25,26)
• InChIKey: JEUZWNBEZXPCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-fluoro-2-methylphenyl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{[(5-fluoro-2-methylphenyl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[(5-fluoro-2-methylbenzyl)amino]-1-isobutyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0497074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7520138
• LogD (pH = 7.4): 1.7510023
• Log P: 1.7528235
• 摩尔折射率: 111.0753 cm^3
• 极化性: 37.63905 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6