2-{5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 451074
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(n[nH]2)c2c(O)cccc2)C1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H21N5O2/c1-11(2)18-13-10-24(8-7-14(13)20-23-18)19(26)16-9-15(21-22-16)12-5-3-4-6-17(12)25/h3-6,9,11,25H,7-8,10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: HVOLOJOOQUDHPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.801438
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3589616
• LogD (pH = 7.4): 2.3429332
• Log P: 2.3596714
• 摩尔折射率: 100.6302 cm^3
• 极化性: 38.16835 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.53
• LOG S: -1.64
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3