1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase编号: 853539
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n12c(nnc1CCC2)CNC(=O)Nc1ccc(N2C(=O)CCC2C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1C(C)CCC1=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C18H22N6O2/c1-12-4-9-17(25)24(12)14-7-5-13(6-8-14)20-18(26)19-11-16-22-21-15-3-2-10-23(15)16/h5-8,12H,2-4,9-11H2,1H3,(H2,19,20,26)
• InChIKey: ZQIXSXJEWJSZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC传统名: 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.659684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13852915
• LogD (pH = 7.4): 0.13889785
• Log P: 0.13890278
• 摩尔折射率: 99.1307 cm^3
• 极化性: 36.22577 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.31
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4