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

• ChemBase编号: 548598
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(C(=O)NCC2(N(C)C)CCOCC2)c[nH]nc1
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C12H20N4O2/c1-16(2)12(3-5-18-6-4-12)9-13-11(17)10-7-14-15-8-10/h7-8H,3-6,9H2,1-2H3,(H,13,17)(H,14,15)
• InChIKey: XWLAMKOZQABHKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.06649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9952564
• LogD (pH = 7.4): -2.4554288
• Log P: -1.2690117
• 摩尔折射率: 70.1047 cm^3
• 极化性: 26.228348 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.07
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4