N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[(dipropylamino)methyl]benzamide

• ChemBase编号: 563661
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1ccc(CN(CCC)CCC)cc1)C
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NC(c1cnn(c1C)C)C)CCC
• InChI: InChI=1S/C21H32N4O/c1-6-12-25(13-7-2)15-18-8-10-19(11-9-18)21(26)23-16(3)20-14-22-24(5)17(20)4/h8-11,14,16H,6-7,12-13,15H2,1-5H3,(H,23,26)
• InChIKey: HUZXPQCZYWVDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[(dipropylamino)methyl]benzamide
• IUPAC传统名: N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-[(dipropylamino)methyl]benzamide
• 别名: N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[(dipropylamino)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.909277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09267305
• LogD (pH = 7.4): 1.2347124
• Log P: 3.5160892
• 摩尔折射率: 120.2055 cm^3
• 极化性: 41.18417 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9