N-ethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 387727
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(ncc(c1)CN(C(=O)C1Cc2c(OC1)cccc2)CC)C(C)C
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-4-21(11-15-10-20-22(12-15)14(2)3)19(23)17-9-16-7-5-6-8-18(16)24-13-17/h5-8,10,12,14,17H,4,9,11,13H2,1-3H3
• InChIKey: FRACHRQUEWKKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-isopropylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-ethyl-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.601547
• LogD (pH = 7.4): 2.6016164
• Log P: 2.6016173
• 摩尔折射率: 105.5653 cm^3
• 极化性: 36.21484 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.61
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5