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

• ChemBase编号: 834194
• 分子式: C19H24N4OS2
• 平均质量: 388.55006
• 单一同位素质量: 388.13915341
• SMILES: n1(c(nnc1SC)CN(Cc1sc2c(c1)cccc2)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C19H24N4OS2/c1-22(12-16-10-14-6-3-4-8-17(14)26-16)13-18-20-21-19(25-2)23(18)11-15-7-5-9-24-15/h3-4,6,8,10,15H,5,7,9,11-13H2,1-2H3
• InChIKey: FDFQHBDRPUFYSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4479675
• LogD (pH = 7.4): 3.530106
• Log P: 3.596557
• 摩尔折射率: 110.2191 cm^3
• 极化性: 43.071846 Å^3
• 极化表面积: 43.18 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: 1.8
• LOG S: -4.28
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6