N,4-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 738723
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(CCCc2cn(nc2)C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C19H25N5O2/c1-14-6-7-16(11-17(14)24-10-8-20-19(24)26)18(25)22(2)9-4-5-15-12-21-23(3)13-15/h6-7,11-13H,4-5,8-10H2,1-3H3,(H,20,26)
• InChIKey: MTFCGEHZLOZCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N,4-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N,4-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4905006
• LogD (pH = 7.4): 1.4906034
• Log P: 1.4906048
• 摩尔折射率: 112.4263 cm^3
• 极化性: 37.595253 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.96
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6