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

• ChemBase编号: 388219
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: n1c([nH]nc1C1COCC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C12H15N5O/c1-13-11-9(3-2-5-14-11)12-15-10(16-17-12)8-4-6-18-7-8/h2-3,5,8H,4,6-7H2,1H3,(H,13,14)(H,15,16,17)
• InChIKey: ZSVMYPJTKWOSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-methyl-3-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]pyridin-2-amine
• 别名: N-methyl-3-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 8.698455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.78975064
• LogD (pH = 7.4): 1.1512272
• Log P: 1.1800852
• 摩尔折射率: 80.9916 cm^3
• 极化性: 25.864815 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 1.87
• LOG S: -2.59
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 3