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

• ChemBase编号: 828637
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1ncc[nH]1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ncc[nH]1)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C24H30N6O2/c31-24(29-13-15-32-16-14-29)23-20-17-28(18-22-25-9-10-26-22)12-8-21(20)30(27-23)11-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-10H,4,7-8,11-18H2,(H,25,26)
• InChIKey: LSEBJMXFJUXXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-2-ylmethyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(1H-imidazol-2-ylmethyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-(1H-imidazol-2-ylmethyl)-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: 12.618196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0005618
• LogD (pH = 7.4): 1.6476856
• Log P: 1.6759056
• 摩尔折射率: 135.2389 cm^3
• 极化性: 46.765564 Å^3
• 极化表面积: 79.28 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: 1
• Log P: 1.36
• LOG S: -4.2
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 7