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

• ChemBase编号: 543280
• 分子式: C18H16F3N5O2
• 平均质量: 391.3471496
• 单一同位素质量: 391.12560944
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O2/c19-18(20,21)12-3-1-10(2-4-12)15-13-9-26(6-5-14(13)23-25-15)8-11-7-22-24-16(11)17(27)28/h1-4,7H,5-6,8-9H2,(H,22,24)(H,23,25)(H,27,28)
• InChIKey: CRTKVLRKLDKALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({3-[4-(trifluoromethyl)phenyl]-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: 3.1273
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.20702554
• LogD (pH = 7.4): 0.008354632
• Log P: 0.2061652
• 摩尔折射率: 97.5077 cm^3
• 极化性: 35.994274 Å^3
• 极化表面积: 97.9 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: 5
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.8
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4