methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 776949
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(c(nnc1SC)CN(Cc1cnccc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C16H23N5OS/c1-20(10-13-5-3-7-17-9-13)12-15-18-19-16(23-2)21(15)11-14-6-4-8-22-14/h3,5,7,9,14H,4,6,8,10-12H2,1-2H3
• InChIKey: MZACKRJVIOIGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: N-methyl-1-[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8950598
• LogD (pH = 7.4): 1.3596879
• Log P: 1.3704203
• 摩尔折射率: 94.938 cm^3
• 极化性: 36.01087 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: -0.72
• LOG S: -1.86
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6