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

• ChemBase编号: 628968
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c12c(n[nH]c2)CCN(C1)c1cc(C(=O)N2CCOCC2)ncc1
• Canonical SMILES: O=C(c1nccc(c1)N1CCc2c(C1)c[nH]n2)N1CCOCC1
• InChI: InChI=1S/C16H19N5O2/c22-16(20-5-7-23-8-6-20)15-9-13(1-3-17-15)21-4-2-14-12(11-21)10-18-19-14/h1,3,9-10H,2,4-8,11H2,(H,18,19)
• InChIKey: WQWBHCWLDGMBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-2-carbonyl)morpholine
• IUPAC传统名: 4-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-2-carbonyl)morpholine
• 别名: 5-[2-(4-morpholinylcarbonyl)-4-pyridinyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.777981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37395772
• LogD (pH = 7.4): 0.42661178
• Log P: 0.4273286
• 摩尔折射率: 86.9358 cm^3
• 极化性: 31.889494 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.14
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 2