3-(4-fluorophenyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 588587
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H20FN5O2/c1-23-11-13(10-20-23)12-24(7-8-26-2)18(25)17-9-16(21-22-17)14-3-5-15(19)6-4-14/h3-6,9-11H,7-8,12H2,1-2H3,(H,21,22)
• InChIKey: KDNKJKPIFLNMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: -0.08
• LOG S: -3.05
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 108.0348 cm^3
• 极化性: 36.81618 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: 9.396538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7764046
• LogD (pH = 7.4): 1.7723086
• Log P: 1.7765586