1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 401110
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: C1(=O)N(c2cc(NC(=O)NCc3n4c(nn3)CCCC4)ccc2)CCN1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCN(C1=O)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H23N7O2/c1-23-9-10-24(18(23)27)14-6-4-5-13(11-14)20-17(26)19-12-16-22-21-15-7-2-3-8-25(15)16/h4-6,11H,2-3,7-10,12H2,1H3,(H2,19,20,26)
• InChIKey: LSDGDVCEAVDITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• 别名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-N'-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.228606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11820719
• LogD (pH = 7.4): -0.117830314
• Log P: -0.11782488
• 摩尔折射率: 102.9187 cm^3
• 极化性: 37.378426 Å^3
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.55
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 4