1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 590151
• 分子式: C20H25ClN4S
• 平均质量: 388.9573
• 单一同位素质量: 388.1488455
• SMILES: n1(c(nnc1SCC=C)C1CN(C/C(=C/c2ccccc2)/Cl)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C20H25ClN4S/c1-3-12-26-20-23-22-19(24(20)2)17-10-7-11-25(14-17)15-18(21)13-16-8-5-4-6-9-16/h3-6,8-9,13,17H,1,7,10-12,14-15H2,2H3/b18-13-
• InChIKey: GSWGMEPPSZMBEO-AQTBWJFISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0401073
• LogD (pH = 7.4): 4.289505
• Log P: 4.394689
• 摩尔折射率: 115.2302 cm^3
• 极化性: 43.081947 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -5.91
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7