1-{2-[2-(pyridin-2-yl)ethoxy]phenyl}-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase编号: 437850
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n12c(nnc1CCC2)CNC(=O)Nc1c(OCCc2ncccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCCc1ccccn1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C20H22N6O2/c27-20(22-14-19-25-24-18-9-5-12-26(18)19)23-16-7-1-2-8-17(16)28-13-10-15-6-3-4-11-21-15/h1-4,6-8,11H,5,9-10,12-14H2,(H2,22,23,27)
• InChIKey: NYXLBJXJBYWAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(pyridin-2-yl)ethoxy]phenyl}-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC传统名: 1-{2-[2-(pyridin-2-yl)ethoxy]phenyl}-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-[2-(2-pyridin-2-ylethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.959541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.87283736
• LogD (pH = 7.4): 1.0581368
• Log P: 1.0611625
• 摩尔折射率: 106.9338 cm^3
• 极化性: 39.506104 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.37
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7