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

• ChemBase编号: 856285
• 分子式: C18H19ClFN3O2
• 平均质量: 363.8137632
• 单一同位素质量: 363.11498276
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(Cl)cccc1F)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(F)cccc1Cl)C(=O)O
• InChI: InChI=1S/C18H19ClFN3O2/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/h2-5,11,21H,1,6-10H2,(H,24,25)
• InChIKey: LEDXFPHRVGLKID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0683744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3296958
• LogD (pH = 7.4): 1.300701
• Log P: 1.3297364
• 摩尔折射率: 106.2574 cm^3
• 极化性: 35.795124 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: 2.62
• LOG S: -4.09
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6