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

• ChemBase编号: 613585
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(ncnc1)c1ccc(CN(Cc2cnccc2)C(CC)C)cc1
• Canonical SMILES: CCC(N(Cc1cccnc1)Cc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H23N5/c1-3-16(2)23(13-18-5-4-10-20-11-18)12-17-6-8-19(9-7-17)24-15-21-14-22-24/h4-11,14-16H,3,12-13H2,1-2H3
• InChIKey: UFKOHLCHJBKDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(pyridin-3-ylmethyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: (pyridin-3-ylmethyl)(sec-butyl){[4-(1,2,4-triazol-1-yl)phenyl]methyl}amine
• 别名: N-(pyridin-3-ylmethyl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]butan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.059966356
• LogD (pH = 7.4): 1.5559487
• Log P: 3.1166475
• 摩尔折射率: 98.2836 cm^3
• 极化性: 37.81907 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -1.94
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7