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

• ChemBase编号: 329603
• 分子式: C28H31F3N4O3S
• 平均质量: 560.6309496
• 单一同位素质量: 560.20689653
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C28H31F3N4O3S/c1-37-22-11-9-19(10-12-22)27(13-2-3-14-27)25(36)32-17-24-33-34-26(39-18-23-8-5-15-38-23)35(24)21-7-4-6-20(16-21)28(29,30)31/h4,6-7,9-12,16,23H,2-3,5,8,13-15,17-18H2,1H3,(H,32,36)
• InChIKey: KCMSMXAAMYKCQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.811695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3440256
• LogD (pH = 7.4): 5.3440247
• Log P: 5.34404
• 摩尔折射率: 155.791 cm^3
• 极化性: 55.267155 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: 3.8
• LOG S: -7.96
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8