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

• ChemBase编号: 545465
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: c1(c2c(n(n1)CC=C)CCC(NC1(c3c(ccc(c3)F)F)CC1)C2)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1(CC1)c1cc(F)ccc1F)C(=O)O
• InChI: InChI=1S/C20H21F2N3O2/c1-2-9-25-17-6-4-13(11-14(17)18(24-25)19(26)27)23-20(7-8-20)15-10-12(21)3-5-16(15)22/h2-3,5,10,13,23H,1,4,6-9,11H2,(H,26,27)
• InChIKey: AQIUEMAMNBFAIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0554023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2576821
• LogD (pH = 7.4): 1.2356774
• Log P: 1.257904
• 摩尔折射率: 108.7698 cm^3
• 极化性: 36.548904 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: 2.66
• LOG S: -4.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6