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

• ChemBase编号: 484891
• 分子式: C23H24N6OS
• 平均质量: 432.54126
• 单一同位素质量: 432.17323042
• SMILES: n1(c(nnc1CNC(=O)Cc1cn(cc1)C)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C23H24N6OS/c1-28-12-9-20(15-28)13-22(30)25-14-21-26-27-23(31-17-19-7-10-24-11-8-19)29(21)16-18-5-3-2-4-6-18/h2-12,15H,13-14,16-17H2,1H3,(H,25,30)
• InChIKey: JAFWPHBJAVZBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.148404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6017385
• LogD (pH = 7.4): 2.7119846
• Log P: 2.7136447
• 摩尔折射率: 125.097 cm^3
• 极化性: 47.015587 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -5.46
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9