N-[(2S,4R,6S)-2-ethyl-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)oxan-4-yl]benzamide

• ChemBase编号: 511679
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(n(nc1)CCC)C)[C@H]1O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)CC
• Canonical SMILES: CCCn1ncc(c1C)[C@@H]1C[C@@H](C[C@@H](O1)CC)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-4-11-24-15(3)19(14-22-24)20-13-17(12-18(5-2)26-20)23-21(25)16-9-7-6-8-10-16/h6-10,14,17-18,20H,4-5,11-13H2,1-3H3,(H,23,25)/t17-,18+,20+/m1/s1
• InChIKey: MUWCYGPPTMHNGA-HBFSDRIKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-ethyl-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)oxan-4-yl]benzamide
• IUPAC传统名: N-[(2S,4R,6S)-2-ethyl-6-(5-methyl-1-propylpyrazol-4-yl)oxan-4-yl]benzamide
• 别名: N-[(2S*,4R*,6S*)-2-ethyl-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)tetrahydro-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): 3.2386613
• LogD (pH = 7.4): 3.2388353
• Log P: 3.2388377
• 摩尔折射率: 115.0599 cm^3
• 极化性: 39.616875 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.92
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6