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

• ChemBase编号: 706504
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCC1(CCOCC1)N(C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-12(2)13-10-14(20(5)18-13)15(21)17-11-16(19(3)4)6-8-22-9-7-16/h10,12H,6-9,11H2,1-5H3,(H,17,21)
• InChIKey: PODJHKHRTMUJOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5767872
• LogD (pH = 7.4): -1.0358304
• Log P: 0.67391497
• 摩尔折射率: 98.9911 cm^3
• 极化性: 33.414806 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 0.24
• LOG S: -2.96
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5