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

• ChemBase编号: 761433
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)c1cc([nH]n1)COc1ccccc1)C
• InChI: InChI=1S/C19H26N4O3/c1-23(2)19(8-10-25-11-9-19)14-20-18(24)17-12-15(21-22-17)13-26-16-6-4-3-5-7-16/h3-7,12H,8-11,13-14H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: IHIFEPVLBUNREK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.153485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.122452
• LogD (pH = 7.4): -0.5821137
• Log P: 0.637841
• 摩尔折射率: 100.686 cm^3
• 极化性: 38.321003 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.37
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7