(furan-2-ylmethyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 848985
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1n(cc(n1)CN(Cc1occc1)Cc1ncccc1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)CN(Cc1nnn(c1)c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C20H19N5O/c1-2-8-19(9-3-1)25-15-18(22-23-25)14-24(16-20-10-6-12-26-20)13-17-7-4-5-11-21-17/h1-12,15H,13-14,16H2
• InChIKey: BKUWFCFJLBOIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)[(1-phenyl-1,2,3-triazol-4-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: (2-furylmethyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl](2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9926324
• LogD (pH = 7.4): 3.072924
• Log P: 3.0740495
• 摩尔折射率: 99.7342 cm^3
• 极化性: 38.73045 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -1.9
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7