3-(5-amino-1H-1,2,4-triazol-3-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 516244
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1nc([nH]n1)N)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H20N8O/c1-10(20-15(25)7-6-13-21-16(17)23-22-13)12-9-19-24(11(12)2)14-5-3-4-8-18-14/h3-5,8-10H,6-7H2,1-2H3,(H,20,25)(H3,17,21,22,23)
• InChIKey: RTUWKFLZTKSKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}propanamide
• 别名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.454675
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9431869
• LogD (pH = 7.4): 0.93931735
• Log P: 0.975356
• 摩尔折射率: 96.0292 cm^3
• 极化性: 34.708656 Å^3
• 极化表面积: 127.4 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: 3
• Log P: 0.05
• LOG S: -3.04
• 极化表面积: 127.4 Å^2
• 可自由旋转的化学键: 6