1-[4-(pyridin-2-ylmethoxy)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 470878
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n12c(nnc1CCCC2)CNC(=O)Nc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccccn1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H22N6O2/c27-20(22-13-19-25-24-18-6-2-4-12-26(18)19)23-15-7-9-17(10-8-15)28-14-16-5-1-3-11-21-16/h1,3,5,7-11H,2,4,6,12-14H2,(H2,22,23,27)
• InChIKey: LWPRSCCWDMQSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-ylmethoxy)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 1-[4-(pyridin-2-ylmethoxy)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• 别名: N-[4-(pyridin-2-ylmethoxy)phenyl]-N'-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.132013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2604616
• LogD (pH = 7.4): 1.2686133
• Log P: 1.2687184
• 摩尔折射率: 106.8354 cm^3
• 极化性: 39.5754 Å^3
• 极化表面积: 93.96 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: 2
• Log P: 0.92
• LOG S: -1.45
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6