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

• ChemBase编号: 498796
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)c1cc2nc[nH]c2cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)nc[nH]2)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C28H30N6O3/c35-27(21-8-9-23-24(17-21)30-19-29-23)33-12-10-25-22(18-33)26(28(36)32-13-15-37-16-14-32)31-34(25)11-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-9,17,19H,4,7,10-16,18H2,(H,29,30)
• InChIKey: BSCGZEFBYGIILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole
• 别名: 5-(1H-benzimidazol-5-ylcarbonyl)-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: 11.746378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.269772
• LogD (pH = 7.4): 2.3626802
• Log P: 2.364063
• 摩尔折射率: 152.1967 cm^3
• 极化性: 53.80766 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: 2.33
• LOG S: -6.21
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 6