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

• ChemBase编号: 757958
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)CCn1ccnc1C
• InChI: InChI=1S/C18H20FN5O2/c1-13-20-7-8-24(13)10-9-23(2)18(25)16-11-14(21-22-16)12-26-17-6-4-3-5-15(17)19/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
• InChIKey: GWLDPXPEQFYZIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.087531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6090673
• LogD (pH = 7.4): 1.3785517
• Log P: 1.6207691
• 摩尔折射率: 95.7961 cm^3
• 极化性: 35.507816 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.0
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7