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

• ChemBase编号: 438481
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(C)cccc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)NCCCN1CCOCC1)Cc1ccccc1C
• InChI: InChI=1S/C24H33N5O3/c1-18-6-3-4-7-19(18)16-22(30)29-11-8-21-20(17-29)23(26-27(21)2)24(31)25-9-5-10-28-12-14-32-15-13-28/h3-4,6-7H,5,8-17H2,1-2H3,(H,25,31)
• InChIKey: HISDGQCLDONXGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[2-(2-methylphenyl)acetyl]-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-[2-(2-methylphenyl)acetyl]-N-[3-(morpholin-4-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-methyl-5-[(2-methylphenyl)acetyl]-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: 14.004218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44080624
• LogD (pH = 7.4): 0.8503592
• Log P: 0.96861684
• 摩尔折射率: 136.398 cm^3
• 极化性: 47.172935 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: 2.6
• LOG S: -4.03
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7