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

• ChemBase编号: 697875
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(=O)[nH][nH]2)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O2/c29-20-13-19(25-26-20)23(30)28-12-11-18-17(14-28)22(27-24-18)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13,21H,11-12,14H2,(H,24,27)(H2,25,26,29)
• InChIKey: YUNNHOVCQDJYIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.9202666
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2706186
• LogD (pH = 7.4): 0.66105074
• Log P: 1.8635521
• 摩尔折射率: 126.1429 cm^3
• 极化性: 42.81889 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 2.33
• LOG S: -4.1
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 4