N-[(1-hydroxycyclohexyl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 470864
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1(nccc1CCC(=O)NCC1(O)CCCCC1)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCC1(O)CCCCC1
• InChI: InChI=1S/C14H23N3O2/c1-17-12(7-10-16-17)5-6-13(18)15-11-14(19)8-3-2-4-9-14/h7,10,19H,2-6,8-9,11H2,1H3,(H,15,18)
• InChIKey: UZHKCDCEAYCSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.37682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.69706786
• LogD (pH = 7.4): 0.69718564
• Log P: 0.6971872
• 摩尔折射率: 84.8165 cm^3
• 极化性: 28.424002 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 0.09
• LOG S: -2.52
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5