4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine

• ChemBase编号: 565476
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: C1(C(C1C(=O)N1CCC(Cc2n(c(nn2)SC)C)CC1)(C)C)(C)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C18H30N4OS/c1-17(2)14(18(17,3)4)15(23)22-9-7-12(8-10-22)11-13-19-20-16(24-6)21(13)5/h12,14H,7-11H2,1-6H3
• InChIKey: JBVAPNNYTHTAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine
• 别名: 4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.409232
• LogD (pH = 7.4): 2.4095778
• Log P: 2.4095824
• 摩尔折射率: 100.8178 cm^3
• 极化性: 38.39357 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.54
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4