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

• ChemBase编号: 341915
• 分子式: C28H29N5O3
• 平均质量: 483.56156
• 单一同位素质量: 483.22703981
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(=O)c1cc2[nH]ccc2cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)CCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C28H29N5O3/c34-27(22-7-6-21-8-11-29-24(21)18-22)32-12-10-25-23(19-32)26(28(35)31-14-16-36-17-15-31)30-33(25)13-9-20-4-2-1-3-5-20/h1-8,11,18,29H,9-10,12-17,19H2
• InChIKey: SHCGEQOTFUKZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole
• IUPAC传统名: 6-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole
• 别名: 5-(1H-indol-6-ylcarbonyl)-3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 15.052396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7319975
• LogD (pH = 7.4): 2.7319982
• Log P: 2.7319982
• 摩尔折射率: 149.7717 cm^3
• 极化性: 52.848473 Å^3
• 极化表面积: 83.46 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -6.37
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 5