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

• ChemBase编号: 770116
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C19H22N6O2/c1-14-21-18-17(8-4-10-25(18)23-14)22-19(26)24(13-16-7-5-11-27-16)12-15-6-2-3-9-20-15/h2-4,6,8-10,16H,5,7,11-13H2,1H3,(H,22,26)
• InChIKey: RPIXEVCLRNHGHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.08463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2746112
• LogD (pH = 7.4): 2.292174
• Log P: 2.2924907
• 摩尔折射率: 112.8974 cm^3
• 极化性: 38.064457 Å^3
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.9
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 5