N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 767079
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1c(onc1C(C)C)c1cnc(N(Cc2n(cnn2)CC)C)cc1
• Canonical SMILES: CCn1cnnc1CN(c1ccc(cn1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H21N7O/c1-5-23-10-18-20-14(23)9-22(4)13-7-6-12(8-17-13)16-19-15(11(2)3)21-24-16/h6-8,10-11H,5,9H2,1-4H3
• InChIKey: OLCHKTZNZQELDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methylpyridin-2-amine
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2704005
• LogD (pH = 7.4): 2.346682
• Log P: 2.347751
• 摩尔折射率: 104.9426 cm^3
• 极化性: 34.234615 Å^3
• 极化表面积: 85.76 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: 7
• 质子供体: 0
• Log P: 1.08
• LOG S: -3.92
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4