4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(oxan-2-ylmethyl)benzamide

• ChemBase编号: 539850
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(CC2OCCCC2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C19H25N3O2/c1-14-12-15(2)22(20-14)17-9-7-16(8-10-17)19(23)21(3)13-18-6-4-5-11-24-18/h7-10,12,18H,4-6,11,13H2,1-3H3
• InChIKey: CQWQZTPOOULCIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5498312
• LogD (pH = 7.4): 2.5511293
• Log P: 2.551146
• 摩尔折射率: 95.8884 cm^3
• 极化性: 36.614082 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.14
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4