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

• ChemBase编号: 541012
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C18H21N5O2/c1-3-23-10-9-19-17(23)12-22(2)18(24)16-11-14(20-21-16)13-25-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,20,21)
• InChIKey: HBHWPEDWOGQOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.1734422
• LogD (pH = 7.4): 1.6901872
• Log P: 1.7077291
• 摩尔折射率: 95.7382 cm^3
• 极化性: 35.791653 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.0796385
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 0.23
• LOG S: -3.18
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4