N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)oxane-2-carboxamide

• ChemBase编号: 834464
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N(Cc1n[nH]c(c1)c1ccccc1)C(C)C)C1OCCCC1
• Canonical SMILES: CC(N(C(=O)C1CCCCO1)Cc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)22(19(23)18-10-6-7-11-24-18)13-16-12-17(21-20-16)15-8-4-3-5-9-15/h3-5,8-9,12,14,18H,6-7,10-11,13H2,1-2H3,(H,20,21)
• InChIKey: HQEOWBBXXNFIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)oxane-2-carboxamide
• IUPAC传统名: N-isopropyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]oxane-2-carboxamide
• 别名: N-isopropyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.51403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7559545
• LogD (pH = 7.4): 2.75597
• Log P: 2.7560031
• 摩尔折射率: 94.5589 cm^3
• 极化性: 37.66946 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.48
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5