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

• ChemBase编号: 763080
• 分子式: C24H30N6O2S
• 平均质量: 466.599
• 单一同位素质量: 466.21509523
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1ccc(NC(=O)C)cc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H30N6O2S/c1-18(31)26-20-10-8-19(9-11-20)14-29(2)16-23-27-28-24(30(23)15-22-7-5-13-32-22)33-17-21-6-3-4-12-25-21/h3-4,6,8-12,22H,5,7,13-17H2,1-2H3,(H,26,31)
• InChIKey: SGZLWWODEUVPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[methyl({[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[methyl({[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl})amino]methyl}phenyl)acetamide
• 别名: N-{4-[(methyl{[5-[(2-pyridinylmethyl)thio]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2683995
• LogD (pH = 7.4): 2.073482
• Log P: 2.1027417
• 摩尔折射率: 134.039 cm^3
• 极化性: 50.483887 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.13
• LOG S: -5.07
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10