1-{3-[(3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethan-1-one

• ChemBase编号: 549897
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H19N5O3/c1-12(25)13-3-2-4-16(7-13)27-11-15-8-18(23-21-15)19(26)24-6-5-17-14(10-24)9-20-22-17/h2-4,7-9H,5-6,10-11H2,1H3,(H,20,22)(H,21,23)
• InChIKey: UMKRYJKDLJYWJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.765466
• LogD (pH = 7.4): 0.76467735
• Log P: 0.7655683
• 摩尔折射率: 101.1988 cm^3
• 极化性: 37.058155 Å^3
• 极化表面积: 103.97 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -4.81
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 5