5-amino-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 778883
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C21H22N4O3/c1-27-16-8-7-15-9-13(12-28-17(15)10-16)11-23-21(26)19-18(20(22)25-24-19)14-5-3-2-4-6-14/h2-8,10,13H,9,11-12H2,1H3,(H,23,26)(H3,22,24,25)
• InChIKey: YYLKXGYVYWOPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.386834
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2759278
• LogD (pH = 7.4): 2.2759311
• Log P: 2.2759755
• 摩尔折射率: 107.3736 cm^3
• 极化性: 41.484768 Å^3
• 极化表面积: 102.26 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: 3
• Log P: 1.91
• LOG S: -3.59
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 5