N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 778275
• 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)c1ccc(cc1)F)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H18FN3O2/c21-16-6-4-14(5-7-16)17-11-18(24-23-17)20(25)22-12-13-3-8-19-15(10-13)2-1-9-26-19/h3-8,10-11H,1-2,9,12H2,(H,22,25)(H,23,24)
• InChIKey: RXCOKDPYIZXWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-(4-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.428252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4987133
• LogD (pH = 7.4): 3.4948328
• Log P: 3.4987838
• 摩尔折射率: 97.565 cm^3
• 极化性: 37.3999 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: 2.99
• LOG S: -4.32
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4