N-benzyl-1-methyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 381665
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c12c(nn(c1CCN(C(=O)c1noc3c1CCCC3)C2)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1noc2c1CCCC2)C)NCc1ccccc1
• InChI: InChI=1S/C23H25N5O3/c1-27-18-11-12-28(23(30)21-16-9-5-6-10-19(16)31-26-21)14-17(18)20(25-27)22(29)24-13-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,24,29)
• InChIKey: GSQGKCKMOYMPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-methyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-methyl-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.975308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3061423
• LogD (pH = 7.4): 2.3061428
• Log P: 2.306143
• 摩尔折射率: 128.5427 cm^3
• 极化性: 42.912476 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -6.27
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4