1-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 576373
• 分子式: C16H23ClN6OS
• 平均质量: 382.91142
• 单一同位素质量: 382.13425807
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)N1CCC(Cc2n(c(nn2)SC)C)CC1
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1nn(cc1Cl)CC
• InChI: InChI=1S/C16H23ClN6OS/c1-4-23-10-12(17)14(20-23)15(24)22-7-5-11(6-8-22)9-13-18-19-16(25-3)21(13)2/h10-11H,4-9H2,1-3H3
• InChIKey: NLADGRZASXVADD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0840428
• LogD (pH = 7.4): 2.0843868
• Log P: 2.084391
• 摩尔折射率: 114.1265 cm^3
• 极化性: 38.019638 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.73
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5