2-{4-[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 667305
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: N1(C(=O)c2nnn(c2)CCN)C(c2c([nH]cn2)CC1)c1ncccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C16H18N8O/c17-5-8-23-9-13(21-22-23)16(25)24-7-4-11-14(20-10-19-11)15(24)12-3-1-2-6-18-12/h1-3,6,9-10,15H,4-5,7-8,17H2,(H,19,20)
• InChIKey: GSVANVXPUUIACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-(pyridin-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: (2-{4-[(4-pyridin-2-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)amine

理论计算性质

JChem

• Acid pKa: 12.312845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9977522
• LogD (pH = 7.4): -2.7525432
• Log P: -0.5696406
• 摩尔折射率: 101.9397 cm^3
• 极化性: 34.170414 Å^3
• 极化表面积: 118.61 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: 6
• 质子供体: 2
• Log P: -3.29
• LOG S: 0.47
• 极化表面积: 118.61 Å^2
• 可自由旋转的化学键: 4