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

• ChemBase编号: 542953
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCCC1)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C23H27N5OS/c29-22(20-9-5-2-6-10-20)25-15-21-26-27-23(30-17-19-11-13-24-14-12-19)28(21)16-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,20H,2,5-6,9-10,15-17H2,(H,25,29)
• InChIKey: YOONMIMPCSYUHH-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)cyclohexanecarboxamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.216961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5773406
• LogD (pH = 7.4): 3.687587
• Log P: 3.689247
• 摩尔折射率: 121.9218 cm^3
• 极化性: 46.43452 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.78
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8