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

• ChemBase编号: 506150
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCC1OCCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C23H32N4O3S/c1-27-20(25-26-22(27)31-16-19-6-5-15-30-19)11-14-24-21(28)23(12-3-4-13-23)17-7-9-18(29-2)10-8-17/h7-10,19H,3-6,11-16H2,1-2H3,(H,24,28)
• InChIKey: UNBNLPHXYATNCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.108484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0451899
• LogD (pH = 7.4): 3.045245
• Log P: 3.0452456
• 摩尔折射率: 124.4198 cm^3
• 极化性: 47.600086 Å^3
• 极化表面积: 78.27 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: 1.33
• LOG S: -5.88
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8