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

• ChemBase编号: 787518
• 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(Cc1c(n(nc1)C)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C18H20FN5O2/c1-12-13(9-20-24(12)3)10-23(2)18(25)17-8-15(21-22-17)11-26-16-6-4-5-14(19)7-16/h4-9H,10-11H2,1-3H3,(H,21,22)
• InChIKey: AOMIVPPYOBXVDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.942421
• LogD (pH = 7.4): 1.9417899
• Log P: 1.942672
• 摩尔折射率: 108.0806 cm^3
• 极化性: 35.42037 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.28
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6