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

• ChemBase编号: 542659
• 分子式: C22H24ClN5OS
• 平均质量: 441.97686
• 单一同位素质量: 441.13900909
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccc(cc2)Cl)CCC1)SCc1ncccc1)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C22H24ClN5OS/c1-28-19(26-27-21(28)30-15-18-5-2-3-13-24-18)10-14-25-20(29)22(11-4-12-22)16-6-8-17(23)9-7-16/h2-3,5-9,13H,4,10-12,14-15H2,1H3,(H,25,29)
• InChIKey: IMOOTHDTVXSMCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4565883
• LogD (pH = 7.4): 3.480119
• Log P: 3.480428
• 摩尔折射率: 121.7836 cm^3
• 极化性: 46.464947 Å^3
• 极化表面积: 72.7 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: 1.41
• LOG S: -7.27
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8