4-[(dipropylamino)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase编号: 496752
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1c(cc([nH]1)C)CN(C(=O)c1ccc(CN(CCC)CCC)cc1)C
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)N(Cc1n[nH]c(c1)C)C)CCC
• InChI: InChI=1S/C20H30N4O/c1-5-11-24(12-6-2)14-17-7-9-18(10-8-17)20(25)23(4)15-19-13-16(3)21-22-19/h7-10,13H,5-6,11-12,14-15H2,1-4H3,(H,21,22)
• InChIKey: NQJZLRZKEOPJOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dipropylamino)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-[(dipropylamino)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• 别名: 4-[(dipropylamino)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.482869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14180246
• LogD (pH = 7.4): 1.0027913
• Log P: 3.280986
• 摩尔折射率: 104.9452 cm^3
• 极化性: 39.42311 Å^3
• 极化表面积: 52.23 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: 3.11
• LOG S: -4.36
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 9