N-(2-hydroxyethyl)-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 336392
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1nn(c(c1)c1ccccc1)C)Cc1nccn1C
• InChI: InChI=1S/C18H21N5O2/c1-21-9-8-19-17(21)13-23(10-11-24)18(25)15-12-16(22(2)20-15)14-6-4-3-5-7-14/h3-9,12,24H,10-11,13H2,1-2H3
• InChIKey: KHCBEGOJCCMFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-phenylpyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-1-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31636822
• LogD (pH = 7.4): 0.84726036
• Log P: 0.8649187
• 摩尔折射率: 106.5583 cm^3
• 极化性: 36.990437 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: -0.44
• LOG S: -2.61
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6