N-(2-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]morpholin-2-yl}ethyl)-2,2-dimethylpropanamide

• ChemBase编号: 398013
• 分子式: C16H27ClN4O2
• 平均质量: 342.86418
• 单一同位素质量: 342.1822538
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(OCC1)CCNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCCC1OCCN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C16H27ClN4O2/c1-11-14(17)13(20-19-11)10-21-7-8-23-12(9-21)5-6-18-15(22)16(2,3)4/h12H,5-10H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: GKFZLQQSKCCEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]morpholin-2-yl}ethyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]morpholin-2-yl}ethyl)-2,2-dimethylpropanamide
• 别名: N-(2-{4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]morpholin-2-yl}ethyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.706262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4576805
• LogD (pH = 7.4): 1.5948071
• Log P: 1.5968682
• 摩尔折射率: 92.268 cm^3
• 极化性: 35.630733 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.6
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6