4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase编号: 486426
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(Nc1nnc(cc1)C)c1ccc(CN([C@@H]2[C@@H](O)COC2)CC)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(cc1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-23(16-11-26-12-17(16)24)10-14-5-7-15(8-6-14)19(25)20-18-9-4-13(2)21-22-18/h4-9,16-17,24H,3,10-12H2,1-2H3,(H,20,22,25)/t16-,17-/m0/s1
• InChIKey: UBRCHTNWDMNZSK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC传统名: 4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide
• 别名: 4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.067546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3984414
• LogD (pH = 7.4): 0.36934826
• Log P: 1.1026523
• 摩尔折射率: 102.2014 cm^3
• 极化性: 37.92713 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.14
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6