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

• ChemBase编号: 496199
• 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)CSc1ncccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCOCC1)CSc1ccccn1
• InChI: InChI=1S/C26H29N5O3S/c32-24(19-35-23-8-4-5-11-27-23)30-12-10-22-21(18-30)25(26(33)29-14-16-34-17-15-29)28-31(22)13-9-20-6-2-1-3-7-20/h1-8,11H,9-10,12-19H2
• InChIKey: KFTMAWARPBCFIF-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-2-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-2-ylsulfanyl)ethanone
• 别名: 3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-5-[(2-pyridinylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -4.92

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.738628
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.144457
• LogD (pH = 7.4): 2.147269
• Log P: 2.147305
• 摩尔折射率: 148.5767 cm^3
• 极化性: 51.883503 Å^3
• 极化表面积: 80.56 Å^2