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

• ChemBase编号: 655048
• 分子式: C13H22N4S
• 平均质量: 266.40558
• 单一同位素质量: 266.15651772
• SMILES: n1n(c(nc1C1CC1)CSC)C1CCN(CC1)C
• Canonical SMILES: CSCc1nc(nn1C1CCN(CC1)C)C1CC1
• InChI: InChI=1S/C13H22N4S/c1-16-7-5-11(6-8-16)17-12(9-18-2)14-13(15-17)10-3-4-10/h10-11H,3-9H2,1-2H3
• InChIKey: JZDUFVIXSJRJPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3084772
• LogD (pH = 7.4): 0.4545716
• Log P: 1.6942445
• 摩尔折射率: 88.5311 cm^3
• 极化性: 29.47951 Å^3
• 极化表面积: 33.95 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: 0.86
• LOG S: -0.87
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4