4-[5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 355536
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1n[nH]c(c1)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1n[nH]c(c1)C)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C25H30N6O3/c1-18-16-21(27-26-18)24(32)30-11-9-22-20(17-30)23(25(33)29-12-14-34-15-13-29)28-31(22)10-5-8-19-6-3-2-4-7-19/h2-4,6-7,16H,5,8-15,17H2,1H3,(H,26,27)
• InChIKey: LKEYZTHSKJYLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(5-methyl-1H-pyrazole-3-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.878535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9673928
• LogD (pH = 7.4): 1.9672596
• Log P: 1.9674006
• 摩尔折射率: 141.7513 cm^3
• 极化性: 48.106583 Å^3
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.75
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 6