N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}acetamide

• ChemBase编号: 461121
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C19H30N6O2/c1-5-25-14(3)17(13(2)22-25)21-16(26)12-24-9-6-15(7-10-24)18(27)19-20-8-11-23(19)4/h8,11,15,18,27H,5-7,9-10,12H2,1-4H3,(H,21,26)
• InChIKey: ROAHTQMNUSGXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.421066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1778818
• LogD (pH = 7.4): 0.05513554
• Log P: 0.111516416
• 摩尔折射率: 117.8219 cm^3
• 极化性: 39.799984 Å^3
• 极化表面积: 88.21 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: 5
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.23
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 6