1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-[2-(4-phenylphenyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 823774
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1ccc(c2ccccc2)cc1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-31-25-11-13-33(26(34)19-21-7-9-23(10-8-21)22-5-3-2-4-6-22)20-24(25)27(30-31)28(35)29-12-14-32-15-17-36-18-16-32/h2-10H,11-20H2,1H3,(H,29,35)
• InChIKey: LRCAIGKVVLHBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-[2-(4-phenylphenyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(morpholin-4-yl)ethyl]-5-[2-(4-phenylphenyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(4-biphenylylacetyl)-1-methyl-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.987345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5612273
• LogD (pH = 7.4): 2.0315025
• Log P: 2.0424612
• 摩尔折射率: 151.6276 cm^3
• 极化性: 54.496403 Å^3
• 极化表面积: 79.7 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: 3.83
• LOG S: -5.06
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7