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

• ChemBase编号: 409313
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: n1(c(nnc1SCc1ccncc1)CN(C/C(=C/c1ccccc1)/C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C21H25N5S/c1-17(13-18-7-5-4-6-8-18)14-25(2)15-20-23-24-21(26(20)3)27-16-19-9-11-22-12-10-19/h4-13H,14-16H2,1-3H3/b17-13+
• InChIKey: SOHZUMNGKQXZAS-GHRIWEEISA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2E)-2-methyl-3-phenylprop-2-en-1-yl]({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: methyl[(2E)-2-methyl-3-phenylprop-2-en-1-yl]({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (2E)-N,2-dimethyl-N-({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-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): 2.284724
• LogD (pH = 7.4): 3.373986
• Log P: 3.4258034
• 摩尔折射率: 115.9457 cm^3
• 极化性: 43.65142 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -4.53
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8