1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea

• ChemBase编号: 372056
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12n(nc(n1)C)cccc2NC(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C19H21N5O2/c1-12-21-18-16(7-4-8-24(18)23-12)22-19(25)20-11-15-9-13-5-3-6-14(13)10-17(15)26-2/h4,7-10H,3,5-6,11H2,1-2H3,(H2,20,22,25)
• InChIKey: SFZNKINBTBAYEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.193288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5680327
• LogD (pH = 7.4): 3.5681076
• Log P: 3.568177
• 摩尔折射率: 111.7695 cm^3
• 极化性: 36.936256 Å^3
• 极化表面积: 80.55 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: 2.64
• LOG S: -4.02
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4