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

• ChemBase编号: 716713
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)Cn1nc(c(c1C)C)C)Cc1nccn1C
• InChI: InChI=1S/C15H23N5O2/c1-11-12(2)17-20(13(11)3)10-15(22)19(7-8-21)9-14-16-5-6-18(14)4/h5-6,21H,7-10H2,1-4H3
• InChIKey: NRHHZZHLCYKVRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.974344
• LogD (pH = 7.4): -0.4411018
• Log P: -0.4234048
• 摩尔折射率: 95.5274 cm^3
• 极化性: 31.662868 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: 0.81
• LOG S: -2.12
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6