1-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 342603
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(=O)CSc1ccncc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCOCC1)CSc1ccncc1
• InChI: InChI=1S/C26H29N5O3S/c32-24(19-35-21-6-10-27-11-7-21)30-12-9-23-22(18-30)25(26(33)29-14-16-34-17-15-29)28-31(23)13-8-20-4-2-1-3-5-20/h1-7,10-11H,8-9,12-19H2
• InChIKey: OKPFAXWXQTVEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-5-[(4-pyridinylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 18.795107
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4509089
• LogD (pH = 7.4): 1.5513586
• Log P: 1.5528474
• 摩尔折射率: 148.2632 cm^3
• 极化性: 51.867977 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -4.17
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7