2-(dimethylamino)-N-[3-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 816626
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(NC(=O)CN(C)C)ccc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1cccc(c1)NC(=O)CN(C)C
• InChI: InChI=1S/C18H26N6O2/c1-5-15(16-9-10-19-24(16)4)22-18(26)21-14-8-6-7-13(11-14)20-17(25)12-23(2)3/h6-11,15H,5,12H2,1-4H3,(H,20,25)(H2,21,22,26)
• InChIKey: XVXKETXZKPNUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-({[1-(2-methylpyrazol-3-yl)propyl]carbamoyl}amino)phenyl]acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-{3-[({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}carbonyl)amino]phenyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.939011
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41126794
• LogD (pH = 7.4): 1.0482618
• Log P: 1.2417272
• 摩尔折射率: 115.1227 cm^3
• 极化性: 38.286476 Å^3
• 极化表面积: 91.29 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: 4
• 质子供体: 3
• Log P: 0.42
• LOG S: -2.17
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 7