N-[(2S,4R,6S)-2-ethyl-6-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]oxan-4-yl]benzamide

• ChemBase编号: 363914
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1([C@H]2O[C@H](C[C@@H](NC(=O)c3ccccc3)C2)CC)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)[C@@H]1C[C@@H](C[C@@H](O1)CC)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C21H27N3O2/c1-4-11-24-14-19(15(3)23-24)20-13-17(12-18(5-2)26-20)22-21(25)16-9-7-6-8-10-16/h4,6-10,14,17-18,20H,1,5,11-13H2,2-3H3,(H,22,25)/t17-,18+,20+/m1/s1
• InChIKey: MEMUMTMSHXLJLY-HBFSDRIKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-ethyl-6-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]oxan-4-yl]benzamide
• IUPAC传统名: N-[(2S,4R,6S)-2-ethyl-6-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]oxan-4-yl]benzamide
• 别名: N-[(2S*,4R*,6S*)-2-(1-allyl-3-methyl-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): 3.022085
• LogD (pH = 7.4): 3.02256
• Log P: 3.0225658
• 摩尔折射率: 114.3918 cm^3
• 极化性: 39.454052 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: 2.21
• LOG S: -3.66
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6