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

• ChemBase编号: 435444
• 分子式: C29H31N5OS
• 平均质量: 497.65434
• 单一同位素质量: 497.22493164
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccccc2)CCCCC1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C29H31N5OS/c35-27(29(16-8-3-9-17-29)25-12-6-2-7-13-25)31-20-26-32-33-28(36-22-24-14-18-30-19-15-24)34(26)21-23-10-4-1-5-11-23/h1-2,4-7,10-15,18-19H,3,8-9,16-17,20-22H2,(H,31,35)
• InChIKey: DHKXURHHSVEVRN-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)-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-1-phenylcyclohexane-1-carboxamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.082362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.267159
• LogD (pH = 7.4): 5.377405
• Log P: 5.379065
• 摩尔折射率: 146.5178 cm^3
• 极化性: 56.036823 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -7.35
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9