{7-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 496882
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: n1(c2ncc(c3c4OC(Cc4ccc3)CN)cc2)cnnc1
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C16H15N5O/c17-7-13-6-11-2-1-3-14(16(11)22-13)12-4-5-15(18-8-12)21-9-19-20-10-21/h1-5,8-10,13H,6-7,17H2
• InChIKey: QYSYAZSDXSQYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-[6-(1,2,4-triazol-4-yl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({7-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• Log P: 0.9449696
• 摩尔折射率: 94.9082 cm^3
• 极化性: 32.836704 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0233033
• LogD (pH = 7.4): -0.93522656

Provided by Chembridge

• Log P: 0.4
• LOG S: -0.67
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1