5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 792365
• 分子式: C18H21ClFN3O2
• 平均质量: 365.8296432
• 单一同位素质量: 365.13063283
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1c(Cl)cccc1F)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1c(F)cccc1Cl)C(=O)O
• InChI: InChI=1S/C18H21ClFN3O2/c1-2-8-23-16-7-6-11(9-12(16)17(22-23)18(24)25)21-10-13-14(19)4-3-5-15(13)20/h3-5,11,21H,2,6-10H2,1H3,(H,24,25)
• InChIKey: JYCOCYSTMUNHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[(2-chloro-6-fluorobenzyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0689476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4777744
• LogD (pH = 7.4): 1.4488941
• Log P: 1.4778194
• 摩尔折射率: 106.3673 cm^3
• 极化性: 35.967457 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: 2.85
• LOG S: -4.3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6