1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea

• ChemBase编号: 402663
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n12c(nnc1CCCCC2)CNC(=O)Nc1ccc(N2C(=O)CCC2C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1C(C)CCC1=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C20H26N6O2/c1-14-6-11-19(27)26(14)16-9-7-15(8-10-16)22-20(28)21-13-18-24-23-17-5-3-2-4-12-25(17)18/h7-10,14H,2-6,11-13H2,1H3,(H2,21,22,28)
• InChIKey: JEBMWSHXMKQVHX-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,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• IUPAC传统名: 1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)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): 1.0276575
• LogD (pH = 7.4): 1.028035
• Log P: 1.0280402
• 摩尔折射率: 108.3327 cm^3
• 极化性: 39.89445 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: 1.37
• LOG S: -3.16
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4