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

• ChemBase编号: 388110
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(n(nc1C)CCCNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C
• Canonical SMILES: Cc1nc(n(n1)CCCNC(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C18H24N6O2/c1-12-5-6-15(11-16(12)23-10-8-20-18(23)26)17(25)19-7-4-9-24-14(3)21-13(2)22-24/h5-6,11H,4,7-10H2,1-3H3,(H,19,25)(H,20,26)
• InChIKey: LJFPGMHUZIWRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.827383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73541754
• LogD (pH = 7.4): 0.7363588
• Log P: 0.73637086
• 摩尔折射率: 110.7546 cm^3
• 极化性: 36.662895 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.8
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6