[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)[(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase编号: 828062
• 分子式: C21H23ClN4S
• 平均质量: 398.95212
• 单一同位素质量: 398.13319544
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(C/C=C/c1ccccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H23ClN4S/c1-25(14-8-11-17-9-4-3-5-10-17)15-20-23-24-21(26(20)2)27-16-18-12-6-7-13-19(18)22/h3-13H,14-16H2,1-2H3/b11-8+
• InChIKey: SDJRFCVVJXHZJB-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• 别名: (2E)-N-({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-N-methyl-3-phenyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2303944
• LogD (pH = 7.4): 4.977919
• Log P: 5.004159
• 摩尔折射率: 118.6254 cm^3
• 极化性: 44.560696 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.83
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8