1-methyl-5-{[3-(2-methylphenyl)phenyl]methyl}-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 433139
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c2c(C)cccc2)ccc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccc(c1)c1ccccc1C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C29H37N5O2/c1-22-7-3-4-10-25(22)24-9-5-8-23(19-24)20-34-14-11-27-26(21-34)28(31-32(27)2)29(35)30-12-6-13-33-15-17-36-18-16-33/h3-5,7-10,19H,6,11-18,20-21H2,1-2H3,(H,30,35)
• InChIKey: MYHZTCDNKGEOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[3-(2-methylphenyl)phenyl]methyl}-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-methyl-5-{[3-(2-methylphenyl)phenyl]methyl}-N-[3-(morpholin-4-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-methyl-5-[(2'-methyl-3-biphenylyl)methyl]-N-[3-(4-morpholinyl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.120268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10668121
• LogD (pH = 7.4): 2.8169427
• Log P: 3.279081
• 摩尔折射率: 157.1537 cm^3
• 极化性: 56.52274 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.99
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8