N-(4-{[({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}phenyl)acetamide

• ChemBase编号: 635362
• 分子式: C19H24ClN5OS
• 平均质量: 405.94476
• 单一同位素质量: 405.13900909
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1ccc(NC(=O)C)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C19H24ClN5OS/c1-5-10-25-18(22-23-19(25)27-13-14(2)20)12-24(4)11-16-6-8-17(9-7-16)21-15(3)26/h5-9H,1-2,10-13H2,3-4H3,(H,21,26)
• InChIKey: DLSDFBFFQBINRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}phenyl)acetamide
• 别名: N-(4-{[({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0377505
• LogD (pH = 7.4): 2.8179636
• Log P: 2.8467913
• 摩尔折射率: 116.948 cm^3
• 极化性: 43.250553 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 10