N-(2-hydroxyethyl)-2-(trimethyl-1H-pyrazol-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 321418
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1c(n(nc1C)C)C)CCO
• Canonical SMILES: OCCN(C(=O)Cn1nc(c(c1C)C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H27N5O2/c1-11-12(2)19-22(14(11)4)10-17(24)21(7-8-23)9-16-13(3)18-20(6)15(16)5/h23H,7-10H2,1-6H3
• InChIKey: JDDUTUPIVAUTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(trimethyl-1H-pyrazol-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(trimethylpyrazol-1-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-(2-hydroxyethyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.573485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15269458
• LogD (pH = 7.4): 0.15695971
• Log P: 0.15701424
• 摩尔折射率: 116.9935 cm^3
• 极化性: 35.169968 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.73
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6