N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)oxane-4-carboxamide

• ChemBase编号: 763410
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1n(cc(c1)CNC(=O)C1(c2ccc(cc2)F)CCOCC1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2/c1-2-22-13-14(12-21-22)11-20-17(23)18(7-9-24-10-8-18)15-3-5-16(19)6-4-15/h3-6,12-13H,2,7-11H2,1H3,(H,20,23)
• InChIKey: NIFSCJDQCUXQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)oxane-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)oxane-4-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9559793
• LogD (pH = 7.4): 1.9560539
• Log P: 1.9560549
• 摩尔折射率: 101.1903 cm^3
• 极化性: 34.07465 Å^3
• 极化表面积: 56.15 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: 1.26
• LOG S: -2.69
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5