1-benzyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 700554
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)cn(nc1)Cc1ccccc1
• Canonical SMILES: OCCN(C(=O)c1cnn(c1)Cc1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C18H21N5O2/c1-21-8-7-19-17(21)14-22(9-10-24)18(25)16-11-20-23(13-16)12-15-5-3-2-4-6-15/h2-8,11,13,24H,9-10,12,14H2,1H3
• InChIKey: FDTBBBNWSHMDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-benzyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08774334
• LogD (pH = 7.4): 0.61865574
• Log P: 0.636315
• 摩尔折射率: 106.5292 cm^3
• 极化性: 35.65522 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.88
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7