N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 527938
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)c1[nH]nc(c1)c1ccccc1F)C
• InChI: InChI=1S/C18H23FN4O2/c1-23(2)18(7-9-25-10-8-18)12-20-17(24)16-11-15(21-22-16)13-5-3-4-6-14(13)19/h3-6,11H,7-10,12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: PMZMEBRZCGDNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.790494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8976332
• LogD (pH = 7.4): -0.36302683
• Log P: 0.7410824
• 摩尔折射率: 94.9628 cm^3
• 极化性: 36.812164 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.69
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5