1-[(2-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 837917
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12n(cnn2)cccc1NC(=O)N(Cc1c(OC)cccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)Nc1cccn2c1nnc2)Cc1ccccc1OC
• InChI: InChI=1S/C19H23N5O3/c1-26-12-6-11-23(13-15-7-3-4-9-17(15)27-2)19(25)21-16-8-5-10-24-14-20-22-18(16)24/h3-5,7-10,14H,6,11-13H2,1-2H3,(H,21,25)
• InChIKey: NKTALHVXOFLDBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.982529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7302016
• LogD (pH = 7.4): 0.7302904
• Log P: 0.7304008
• 摩尔折射率: 106.4704 cm^3
• 极化性: 38.613827 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.04
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 8