2-[4-(2-amino-6-methylpyridin-3-yl)-1H-pyrazol-1-yl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]acetamide

• ChemBase编号: 485563
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1nc(cn1C(C)C)NC(=O)Cn1ncc(c1)c1c(nc(cc1)C)N
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)Cn1ncc(c1)c1ccc(nc1N)C
• InChI: InChI=1S/C16H20N8O/c1-10(2)24-8-14(21-22-24)20-15(25)9-23-7-12(6-18-23)13-5-4-11(3)19-16(13)17/h4-8,10H,9H2,1-3H3,(H2,17,19)(H,20,25)
• InChIKey: KUABHPCVHWBYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methylpyridin-3-yl)-1H-pyrazol-1-yl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]acetamide
• IUPAC传统名: 2-[4-(2-amino-6-methylpyridin-3-yl)pyrazol-1-yl]-N-(1-isopropyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[4-(2-amino-6-methylpyridin-3-yl)-1H-pyrazol-1-yl]-N-(1-isopropyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.842442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3783382
• LogD (pH = 7.4): 0.8896905
• Log P: 1.0546705
• 摩尔折射率: 118.6493 cm^3
• 极化性: 35.954613 Å^3
• 极化表面积: 116.54 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: 2
• Log P: 0.56
• LOG S: -2.16
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 10