1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea

• ChemBase编号: 708813
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C1CCCC1)C)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C19H26N6O2/c1-13-20-18-16(8-5-9-25(18)22-13)21-19(27)23(2)11-14-10-17(26)24(12-14)15-6-3-4-7-15/h5,8-9,14-15H,3-4,6-7,10-12H2,1-2H3,(H,21,27)
• InChIKey: OKGZUBSUUPTANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.128834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8072858
• LogD (pH = 7.4): 1.8073503
• Log P: 1.8074303
• 摩尔折射率: 114.3172 cm^3
• 极化性: 38.381214 Å^3
• 极化表面积: 82.84 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: 1
• Log P: 0.6
• LOG S: -2.41
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 4