N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 480663
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H18FN3O2/c21-16-8-4-3-7-15(16)17-11-18(24-23-17)20(25)22-12-19-14-6-2-1-5-13(14)9-10-26-19/h1-8,11,19H,9-10,12H2,(H,22,25)(H,23,24)
• InChIKey: HRVXAJDYICNJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.074496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.224558
• LogD (pH = 7.4): 3.215809
• Log P: 3.224678
• 摩尔折射率: 97.2145 cm^3
• 极化性: 37.421505 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4