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

• ChemBase编号: 513486
• 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](NC(=O)c2ccccc2)C1)CC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)c2ccccc2)C[C@H](O1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-4-15-10-14(21-19(24)13-8-6-5-7-9-13)11-16(25-15)17-12(2)22-23(3)18(17)20/h5-9,14-16H,4,10-11H2,1-3H3,(H,21,24)/t14-,15+,16+/m1/s1
• InChIKey: MUBQCMXRKDUARS-PMPSAXMXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.610168
• LogD (pH = 7.4): 2.610369
• Log P: 2.6103714
• 摩尔折射率: 110.035 cm^3
• 极化性: 37.85876 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: 2.36
• LOG S: -3.86
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4