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

• ChemBase编号: 845796
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: n1(c(nnc1SC)CN(CCCc1ccccc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(CCCc1ccccc1)C
• InChI: InChI=1S/C19H28N4OS/c1-22(12-6-10-16-8-4-3-5-9-16)15-18-20-21-19(25-2)23(18)14-17-11-7-13-24-17/h3-5,8-9,17H,6-7,10-15H2,1-2H3
• InChIKey: QBIGVUYFXWWAPJ-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})(3-phenylpropyl)amine
• IUPAC传统名: methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})(3-phenylpropyl)amine
• 别名: N-methyl-N-{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-phenyl-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.697045
• LogD (pH = 7.4): 3.138304
• Log P: 3.3213227
• 摩尔折射率: 106.4509 cm^3
• 极化性: 40.517094 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.95
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8