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

• ChemBase编号: 660650
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H21N3O2/c1-12(2)20-11-15(10-19-20)17(21)18-9-13-5-6-16-14(8-13)4-3-7-22-16/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,18,21)
• InChIKey: LBANBYGBXMLYAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.413753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.300052
• LogD (pH = 7.4): 2.3000636
• Log P: 2.3000643
• 摩尔折射率: 97.0903 cm^3
• 极化性: 32.24894 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.83
• LOG S: -3.8
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4