4-{5-[2-(methylsulfanyl)benzoyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 595644
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C(=O)c1c(SC)cccc1)C2)C(=O)N1CCOCC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H27N5O3S/c1-34-22-8-3-2-7-19(22)24(31)29-11-9-21-20(17-29)23(25(32)28-12-14-33-15-13-28)27-30(21)16-18-6-4-5-10-26-18/h2-8,10H,9,11-17H2,1H3
• InChIKey: GDHKCBQJTLPLEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(methylsulfanyl)benzoyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{5-[2-(methylsulfanyl)benzoyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 5-[2-(methylthio)benzoyl]-3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7827187
• LogD (pH = 7.4): 1.8358667
• Log P: 1.8365916
• 摩尔折射率: 144.01 cm^3
• 极化性: 49.893196 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 1.04
• LOG S: -4.45
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4