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

• ChemBase编号: 402509
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12n(cnn2)cccc1NC(=O)N(Cc1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Nc1cccn2c1nnc2)CC1CCCO1
• InChI: InChI=1S/C20H23N5O3/c1-27-16-8-6-15(7-9-16)12-25(13-17-4-3-11-28-17)20(26)22-18-5-2-10-24-14-21-23-19(18)24/h2,5-10,14,17H,3-4,11-13H2,1H3,(H,22,26)
• InChIKey: XAYYEDISFPZIST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.974662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1358064
• LogD (pH = 7.4): 1.1358932
• Log P: 1.1360056
• 摩尔折射率: 108.8162 cm^3
• 极化性: 39.728966 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.98
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6