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

• ChemBase编号: 785313
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C19H21N5O3/c1-12(14-6-7-16-17(11-14)27-10-9-26-16)23(3)19(25)21-15-5-4-8-24-18(15)20-13(2)22-24/h4-8,11-12H,9-10H2,1-3H3,(H,21,25)
• InChIKey: QNGBWFKBROVTQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-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: 11.099631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8950856
• LogD (pH = 7.4): 2.8951442
• Log P: 2.8952298
• 摩尔折射率: 112.698 cm^3
• 极化性: 37.788525 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.13
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 3