N-(3,4-dihydro-2H-1-benzopyran-3-yl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 859651
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H18FN3O3/c21-14-5-3-6-17(9-14)26-12-16-10-18(24-23-16)20(25)22-15-8-13-4-1-2-7-19(13)27-11-15/h1-7,9-10,15H,8,11-12H2,(H,22,25)(H,23,24)
• InChIKey: SYNRQSWTYQJHJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1107006
• LogD (pH = 7.4): 3.102577
• Log P: 3.1108067
• 摩尔折射率: 98.0502 cm^3
• 极化性: 36.852512 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.65
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5