4-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 761567
• 分子式: C17H15F2N5O2
• 平均质量: 359.3301064
• 单一同位素质量: 359.11938119
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H15F2N5O2/c18-12-2-1-9(5-13(12)19)15-11-8-24(4-3-14(11)21-23-15)7-10-6-20-22-16(10)17(25)26/h1-2,5-6H,3-4,7-8H2,(H,20,22)(H,21,23)(H,25,26)
• InChIKey: CLTUGRFSBLZWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1247811
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.38509554
• LogD (pH = 7.4): -0.5907055
• Log P: -0.38581005
• 摩尔折射率: 91.9668 cm^3
• 极化性: 34.31347 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.63
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4