N-{3-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)carbamoyl)methoxy]phenyl}propanamide

• ChemBase编号: 463002
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)COc1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)COc1cccc(c1)NC(=O)CC)C
• InChI: InChI=1S/C18H24N4O4/c1-4-17(23)19-13-6-5-7-16(9-13)26-12-18(24)22(2)10-14-8-15(11-25-3)21-20-14/h5-9H,4,10-12H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: SIZOQZVXWFOKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)carbamoyl)methoxy]phenyl}propanamide
• IUPAC传统名: N-{3-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)carbamoyl)methoxy]phenyl}propanamide
• 别名: N-(3-{2-[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.771861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7780823
• LogD (pH = 7.4): 0.778102
• Log P: 0.77812046
• 摩尔折射率: 98.9337 cm^3
• 极化性: 37.112286 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.29
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 9