N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 412070
• 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)NCCc1c([nH]nc1C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20FN5O2/c1-11-16(12(2)22-21-11)6-7-20-18(25)17-9-14(23-24-17)10-26-15-5-3-4-13(19)8-15/h3-5,8-9H,6-7,10H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: MGAMJXBNLFSAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.114053
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0118544
• LogD (pH = 7.4): 2.0072048
• Log P: 2.0153513
• 摩尔折射率: 97.3144 cm^3
• 极化性: 35.42253 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 1.13
• LOG S: -2.77
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7