2-{[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 589423
• 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)Cc1ncccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1n[nH]c2c1CN(CC2)Cc1ccccn1)c1ccccc1
• InChI: InChI=1S/C25H24N4/c1-3-9-19(10-4-1)24(20-11-5-2-6-12-20)25-22-18-29(16-14-23(22)27-28-25)17-21-13-7-8-15-26-21/h1-13,15,24H,14,16-18H2,(H,27,28)
• InChIKey: PRQKXCURJOWLQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 2-{[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• 别名: 3-(diphenylmethyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Log P: 4.1807876
• 摩尔折射率: 117.502 cm^3
• 极化性: 44.90854 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
• Acid pKa: 14.381038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.61157
• LogD (pH = 7.4): 4.0171676

Provided by Chembridge

• 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
• 质子受体: 3
• 质子供体: 1