4-[1-(2-phenylethyl)-5-(pyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 400787
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(=O)c1cnccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCOCC1)c1cccnc1
• InChI: InChI=1S/C25H27N5O3/c31-24(20-7-4-10-26-17-20)29-11-9-22-21(18-29)23(25(32)28-13-15-33-16-14-28)27-30(22)12-8-19-5-2-1-3-6-19/h1-7,10,17H,8-9,11-16,18H2
• InChIKey: FHMKFLXAGNFYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-phenylethyl)-5-(pyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(2-phenylethyl)-5-(pyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-5-(3-pyridinylcarbonyl)-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): 1.410644
• LogD (pH = 7.4): 1.4155014
• Log P: 1.4155638
• 摩尔折射率: 136.5283 cm^3
• 极化性: 46.7681 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: 1.1
• LOG S: -3.9
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5