N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 626275
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1(nccc1CCNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1ccnn1C
• InChI: InChI=1S/C16H19N3O2/c1-19-14(7-9-18-19)6-8-17-16(20)13-10-12-4-2-3-5-15(12)21-11-13/h2-5,7,9,13H,6,8,10-11H2,1H3,(H,17,20)
• InChIKey: HXUCOYSZEJZGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.316644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2275926
• LogD (pH = 7.4): 1.2277097
• Log P: 1.2277112
• 摩尔折射率: 91.4955 cm^3
• 极化性: 30.696306 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: 1.05
• LOG S: -2.18
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4