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

• ChemBase编号: 652442
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: C1(C(=O)NCc2cn(nc2)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1cnn(c1)C
• InChI: InChI=1S/C15H17N3O2/c1-18-9-11(8-17-18)7-16-15(19)13-6-12-4-2-3-5-14(12)20-10-13/h2-5,8-9,13H,6-7,10H2,1H3,(H,16,19)
• InChIKey: BKVUXFVHIMUOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.063744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2476696
• LogD (pH = 7.4): 1.2477493
• Log P: 1.2477503
• 摩尔折射率: 86.7526 cm^3
• 极化性: 28.85529 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.75
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3