4-{3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}morpholine

• ChemBase编号: 632685
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12c(n[nH]c2CCN(C(=O)N2CCOCC2)C1)CSc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)CSc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C18H22N4O2S/c23-18(21-8-10-24-11-9-21)22-7-6-16-15(12-22)17(20-19-16)13-25-14-4-2-1-3-5-14/h1-5H,6-13H2,(H,19,20)
• InChIKey: VBTUDQCVSGVFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}morpholine
• IUPAC传统名: 4-{3-[(phenylsulfanyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}morpholine
• 别名: 5-(morpholin-4-ylcarbonyl)-3-[(phenylthio)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.475191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1950126
• LogD (pH = 7.4): 1.1950395
• Log P: 1.1950434
• 摩尔折射率: 100.3983 cm^3
• 极化性: 37.93125 Å^3
• 极化表面积: 61.46 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.71
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3