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

• ChemBase编号: 570070
• 分子式: C26H26ClN5S
• 平均质量: 476.03614
• 单一同位素质量: 475.15974454
• SMILES: n1(c(nnc1SCc1ccncc1)CN(C/C(=C/c1ccccc1)/C)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C26H26ClN5S/c1-20(15-21-7-4-3-5-8-21)17-31(2)18-25-29-30-26(33-19-22-11-13-28-14-12-22)32(25)24-10-6-9-23(27)16-24/h3-16H,17-19H2,1-2H3/b20-15+
• InChIKey: BDLWLCKGBMWRLZ-HMMYKYKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.396867
• LogD (pH = 7.4): 5.6148815
• Log P: 5.6878066
• 摩尔折射率: 150.8474 cm^3
• 极化性: 54.03016 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -6.35
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9