N-[(2S,4R,6S)-2-benzyl-6-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)oxan-4-yl]acetamide

• ChemBase编号: 408327
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(n(nc1C)C)Cl)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-12-18(19(20)23(3)22-12)17-11-15(21-13(2)24)10-16(25-17)9-14-7-5-4-6-8-14/h4-8,15-17H,9-11H2,1-3H3,(H,21,24)/t15-,16+,17+/m1/s1
• InChIKey: ZREVSDRNOCAVMR-IKGGRYGDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-benzyl-6-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-benzyl-6-(5-chloro-1,3-dimethylpyrazol-4-yl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-benzyl-6-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.916793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8897978
• LogD (pH = 7.4): 1.8899984
• Log P: 1.8900009
• 摩尔折射率: 109.4595 cm^3
• 极化性: 37.996033 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.09
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4