N-(4-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenyl)acetamide

• ChemBase编号: 830608
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: n1(c(nnc1SC)CN(Cc1ccc(NC(=O)C)cc1)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C19H27N5O2S/c1-14(25)20-16-8-6-15(7-9-16)11-23(2)13-18-21-22-19(27-3)24(18)12-17-5-4-10-26-17/h6-9,17H,4-5,10-13H2,1-3H3,(H,20,25)
• InChIKey: JMALLEDYSVOZGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0104854
• LogD (pH = 7.4): 1.7964942
• Log P: 1.825803
• 摩尔折射率: 111.9579 cm^3
• 极化性: 41.793327 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.77
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7