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

• ChemBase编号: 673601
• 分子式: C25H24N4
• 平均质量: 380.48486
• 单一同位素质量: 380.20009679
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1n[nH]c2c1CN(CC2)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C25H24N4/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)25-22-18-29(15-13-23(22)27-28-25)17-19-8-7-14-26-16-19/h1-12,14,16,24H,13,15,17-18H2,(H,27,28)
• InChIKey: JFZHZJHVLMLWLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1121852
• LogD (pH = 7.4): 3.7507014
• Log P: 4.0993156
• 摩尔折射率: 118.0242 cm^3
• 极化性: 44.907665 Å^3
• 极化表面积: 44.81 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: 3.68
• LOG S: -2.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5