N-[(2S,4R,6R)-2-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-6-cyclohexyloxan-4-yl]acetamide

• ChemBase编号: 636480
• 分子式: C19H30ClN3O2
• 平均质量: 367.9134
• 单一同位素质量: 367.2026549
• SMILES: c1(c(n(nc1CC)C)Cl)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1
• Canonical SMILES: CCc1nn(c(c1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C1CCCCC1)Cl)C
• InChI: InChI=1S/C19H30ClN3O2/c1-4-15-18(19(20)23(3)22-15)17-11-14(21-12(2)24)10-16(25-17)13-8-6-5-7-9-13/h13-14,16-17H,4-11H2,1-3H3,(H,21,24)/t14-,16-,17+/m1/s1
• InChIKey: ZQZMGURFBCFDTD-OIISXLGYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6R)-2-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-6-cyclohexyloxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6R)-2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-6-cyclohexyloxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6R*)-2-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-6-cyclohexyltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.012364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6915267
• LogD (pH = 7.4): 2.6916838
• Log P: 2.6916857
• 摩尔折射率: 110.4638 cm^3
• 极化性: 38.80951 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: 2.46
• LOG S: -3.98
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4