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

• ChemBase编号: 841688
• 分子式: C24H23N5O2
• 平均质量: 413.47172
• 单一同位素质量: 413.185175
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n[nH]c1)C(=O)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H23N5O2/c30-24(31)22-18(13-25-27-22)14-29-12-11-20-19(15-29)23(28-26-20)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,13,21H,11-12,14-15H2,(H,25,27)(H,26,28)(H,30,31)
• InChIKey: SKKGLEUPBDGDCQ-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• LOG S: -4.55
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 2.74

JChem

• 摩尔折射率: 120.7527 cm^3
• 极化性: 44.896015 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.1468718
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9403137
• LogD (pH = 7.4): 0.70422614
• Log P: 0.9399799