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

• ChemBase编号: 389732
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(n(nc1)CC)C)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: CCn1ncc(c1C)CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-3-20-12(2)15(10-19-20)9-18-17(21)14-8-13-6-4-5-7-16(13)22-11-14/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,18,21)
• InChIKey: HAKXGSIGNKCLND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8038945
• LogD (pH = 7.4): 1.8041167
• Log P: 1.8041196
• 摩尔折射率: 96.6509 cm^3
• 极化性: 32.455494 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: 1.66
• LOG S: -2.8
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4