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

• ChemBase编号: 606290
• 分子式: C28H34N4O3S
• 平均质量: 506.65956
• 单一同位素质量: 506.23516197
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C28H34N4O3S/c1-34-23-13-11-22(12-14-23)28(15-5-6-16-28)26(33)29-18-25-30-31-27(36-20-24-10-7-17-35-24)32(25)19-21-8-3-2-4-9-21/h2-4,8-9,11-14,24H,5-7,10,15-20H2,1H3,(H,29,33)
• InChIKey: BZFPXAOQBKJZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1-(4-methoxyphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.100003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.53268
• LogD (pH = 7.4): 4.532705
• Log P: 4.5327063
• 摩尔折射率: 144.333 cm^3
• 极化性: 55.340015 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.97
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9