2-[1-(3-methylpyridin-2-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 556516
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1(c(nc(n1)C(C)C)C1N(C(=O)N)CCC1)c1ncccc1C
• Canonical SMILES: NC(=O)N1CCCC1c1nc(nn1c1ncccc1C)C(C)C
• InChI: InChI=1S/C16H22N6O/c1-10(2)13-19-15(12-7-5-9-21(12)16(17)23)22(20-13)14-11(3)6-4-8-18-14/h4,6,8,10,12H,5,7,9H2,1-3H3,(H2,17,23)
• InChIKey: CXIAJPZZYQTFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylpyridin-2-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-[5-isopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
• 别名: 2-[3-isopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5028715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6054204
• LogD (pH = 7.4): 2.6055143
• Log P: 2.6055155
• 摩尔折射率: 88.7213 cm^3
• 极化性: 33.00628 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.76
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3