2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrazine

• ChemBase编号: 433783
• 分子式: C24H21N5O
• 平均质量: 395.45644
• 单一同位素质量: 395.17461032
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nccnc2)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1cnccn1)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H21N5O/c30-24(21-15-25-12-13-26-21)29-14-11-20-19(16-29)23(28-27-20)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,12-13,15,22H,11,14,16H2,(H,27,28)
• InChIKey: GPKCWPFYADKMMC-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]pyridine-5-carbonyl]pyrazine
• IUPAC传统名: 2-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrazine
• 别名: 3-(diphenylmethyl)-5-(2-pyrazinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.055941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6239562
• LogD (pH = 7.4): 2.6240876
• Log P: 2.6240892
• 摩尔折射率: 115.8244 cm^3
• 极化性: 43.5115 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4