3-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 443302
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(C(=O)N(Cc2ncccc2)CCOC)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: COCCN(C(=O)c1c[nH]nc1c1cccc(c1)F)Cc1ccccn1
• InChI: InChI=1S/C19H19FN4O2/c1-26-10-9-24(13-16-7-2-3-8-21-16)19(25)17-12-22-23-18(17)14-5-4-6-15(20)11-14/h2-8,11-12H,9-10,13H2,1H3,(H,22,23)
• InChIKey: CFLBQFRKVQHVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.508175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.274798
• LogD (pH = 7.4): 2.2919333
• Log P: 2.292497
• 摩尔折射率: 96.5748 cm^3
• 极化性: 37.332798 Å^3
• 极化表面积: 71.11 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: 0.89
• LOG S: -1.24
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7