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

• ChemBase编号: 477805
• 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)COc1cc(F)ccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C18H20FN5O2/c1-3-24-8-7-20-17(24)11-23(2)18(25)16-10-14(21-22-16)12-26-15-6-4-5-13(19)9-15/h4-10H,3,11-12H2,1-2H3,(H,21,22)
• InChIKey: XYINWSNYCOPOQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3161442
• LogD (pH = 7.4): 1.8328892
• Log P: 1.8504311
• 摩尔折射率: 95.9546 cm^3
• 极化性: 35.502758 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: 0.33
• LOG S: -3.4
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7