N-[4-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 633633
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(cc([nH]1)CN(C(=O)COc1ccc(NC(=O)CC)cc1)C)C(C)(C)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-6-18(25)21-14-7-9-16(10-8-14)27-13-19(26)24(5)12-15-11-17(23-22-15)20(2,3)4/h7-11H,6,12-13H2,1-5H3,(H,21,25)(H,22,23)
• InChIKey: WTEHJNUGUUSASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• 别名: N-(4-{2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.252169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7512162
• LogD (pH = 7.4): 2.7517712
• Log P: 2.7517784
• 摩尔折射率: 106.1827 cm^3
• 极化性: 39.99375 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.93
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8