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

• ChemBase编号: 582541
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cn(nc1)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H25N5/c1-2-29-16-18(14-25-29)15-28-13-12-23-22(17-28)24(27-26-23)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,14,16H,2,12-13,15,17H2,1H3,(H,26,27)
• InChIKey: LDYABKITCYCJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole
• IUPAC传统名: 1-ethyl-4-{[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrazole
• 别名: 3-biphenyl-4-yl-5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.390957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1169515
• LogD (pH = 7.4): 3.7671602
• Log P: 4.1394567
• 摩尔折射率: 129.7506 cm^3
• 极化性: 47.249584 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.1
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5