4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(dimethylamino)oxan-4-yl]methyl}benzamide

• ChemBase编号: 507303
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC2(N(C)C)CCOCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-13-16(2)24(22-15)18-7-5-17(6-8-18)19(25)21-14-20(23(3)4)9-11-26-12-10-20/h5-8,13H,9-12,14H2,1-4H3,(H,21,25)
• InChIKey: PORZZPXZNSTEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(dimethylamino)oxan-4-yl]methyl}benzamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-4-(3,5-dimethylpyrazol-1-yl)benzamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.387104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8840431
• LogD (pH = 7.4): -0.34188107
• Log P: 1.3679115
• 摩尔折射率: 104.5202 cm^3
• 极化性: 39.983192 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: 1.97
• LOG S: -3.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5