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

• ChemBase编号: 372993
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)C2CCCCC2)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C1CCCCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-4-10-23-13-18(14(2)22-23)20-12-17(21-15(3)24)11-19(25-20)16-8-6-5-7-9-16/h4,13,16-17,19-20H,1,5-12H2,2-3H3,(H,21,24)/t17-,19-,20+/m1/s1
• InChIKey: IDJNCPMPYVBZIP-RLLQIKCJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6R*)-2-(1-allyl-3-methyl-1H-pyrazol-4-yl)-6-cyclohexyltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.757703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4028637
• LogD (pH = 7.4): 2.4033384
• Log P: 2.4033444
• 摩尔折射率: 110.1937 cm^3
• 极化性: 38.557205 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.23
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5