({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 706302
• 分子式: C17H22ClN5S
• 平均质量: 363.90808
• 单一同位素质量: 363.12844441
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1nc(ccc1)C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1cccc(n1)C)C
• InChI: InChI=1S/C17H22ClN5S/c1-5-9-23-16(20-21-17(23)24-12-13(2)18)11-22(4)10-15-8-6-7-14(3)19-15/h5-8H,1-2,9-12H2,3-4H3
• InChIKey: NFELIXDKGSYQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)(methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl[(6-methyl-2-pyridinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4162676
• LogD (pH = 7.4): 2.6013117
• Log P: 2.6042507
• 摩尔折射率: 103.9974 cm^3
• 极化性: 39.23417 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -4.09
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9