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

• ChemBase编号: 739003
• 分子式: C20H19N5S
• 平均质量: 361.46336
• 单一同位素质量: 361.13611663
• SMILES: n1(ncnc1)c1ccc(CN(Cc2cscc2)Cc2cnccc2)cc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cscc1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H19N5S/c1-2-18(10-21-8-1)12-24(13-19-7-9-26-14-19)11-17-3-5-20(6-4-17)25-16-22-15-23-25/h1-10,14-16H,11-13H2
• InChIKey: YOTKORLITORVMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1520903
• LogD (pH = 7.4): 2.8554559
• Log P: 3.3256571
• 摩尔折射率: 106.3106 cm^3
• 极化性: 40.509567 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: 3.12
• LOG S: -2.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7