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

• ChemBase编号: 490000
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(c(ccc1F)C)F)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1c(F)ccc(c1F)C)C(=O)O
• InChI: InChI=1S/C18H21F2N3O2/c1-3-23-15-7-5-11(8-12(15)17(22-23)18(24)25)21-9-13-14(19)6-4-10(2)16(13)20/h4,6,11,21H,3,5,7-9H2,1-2H3,(H,24,25)
• InChIKey: ABMCAMIUXCTKKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0649004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0073318
• LogD (pH = 7.4): 0.9802303
• Log P: 1.0074219
• 摩尔折射率: 102.2961 cm^3
• 极化性: 33.708767 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 2.72
• LOG S: -4.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5