N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 405409
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)23-15(4)18(14(3)21-23)11-22(5)20(24)17-10-16-8-6-7-9-19(16)25-12-17/h6-9,13,17H,10-12H2,1-5H3
• InChIKey: SJRQDLRWLGCNLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 极化性: 37.897293 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5739262
• LogD (pH = 7.4): 2.575718
• Log P: 2.5757408
• 摩尔折射率: 110.5579 cm^3

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.05