3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 383464
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12n(cnn2)cccc1NC(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C15H17N7O/c1-21-8-6-16-14(21)12(10-4-5-10)19-15(23)18-11-3-2-7-22-9-17-20-13(11)22/h2-3,6-10,12H,4-5H2,1H3,(H2,18,19,23)
• InChIKey: FHYKTUWOGFKNHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.052268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68389696
• LogD (pH = 7.4): -0.19261022
• Log P: -0.17768216
• 摩尔折射率: 88.0674 cm^3
• 极化性: 31.433125 Å^3
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.85
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 4