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

• ChemBase编号: 749979
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(nc(c(c1C)CNC(=O)C1Cc2c(OC1)cccc2)C)C(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-12(2)22-14(4)17(13(3)21-22)10-20-19(23)16-9-15-7-5-6-8-18(15)24-11-16/h5-8,12,16H,9-11H2,1-4H3,(H,20,23)
• InChIKey: SYHQDHDDBFCSOT-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}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.317934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3502443
• LogD (pH = 7.4): 2.3520417
• Log P: 2.3520648
• 摩尔折射率: 105.6612 cm^3
• 极化性: 36.05623 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: 2.47
• LOG S: -3.7
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4