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

• ChemBase编号: 603771
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: n1(c(nnc1SCc1ccncc1)CN(C/C=C/c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN(Cc1nnc(n1C)SCc1ccncc1)C
• InChI: InChI=1S/C21H25N5OS/c1-25(14-4-5-17-6-8-19(27-3)9-7-17)15-20-23-24-21(26(20)2)28-16-18-10-12-22-13-11-18/h4-13H,14-16H2,1-3H3/b5-4+
• InChIKey: WDJQIVCCRBGSCU-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -4.14
• 极化表面积: 56.07 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.120791
• LogD (pH = 7.4): 2.995551
• Log P: 3.0247707
• 摩尔折射率: 118.1269 cm^3
• 极化性: 44.310127 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9