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

• ChemBase编号: 847639
• 分子式: C21H27ClN4O2S
• 平均质量: 434.98268
• 单一同位素质量: 434.1543248
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccc(cc2)Cl)CCC1)SCC1OCCC1)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C21H27ClN4O2S/c1-26-18(24-25-20(26)29-14-17-4-2-13-28-17)9-12-23-19(27)21(10-3-11-21)15-5-7-16(22)8-6-15/h5-8,17H,2-4,9-14H2,1H3,(H,23,27)
• InChIKey: WMQQDHUMFRNYMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.533554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3623374
• LogD (pH = 7.4): 3.3623922
• Log P: 3.362393
• 摩尔折射率: 118.1604 cm^3
• 极化性: 45.120224 Å^3
• 极化表面积: 69.04 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: 1.56
• LOG S: -6.69
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8